Methane, isothiocyanato-
- Formula: C2H3NS
- Molecular weight: 73.117
- IUPAC Standard InChI: InChI=1S/C2H3NS/c1-3-2-4/h1H3
- IUPAC Standard InChIKey: LGDSHSYDSCRFAB-UHFFFAOYSA-N
- CAS Registry Number: 556-61-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Other names: Isothiocyanic acid, methyl ester; Isothiocyanatomethane; Methyl isothiocyanate; Methyl mustard oil; Methyl thioisocyanate; Morton EP-161E; Trapex; Trapexide; Tropex; WN 12; CH3NCS; EP-161E; Isothiocyanate de methyle; Isotiocianato di metile; Methylisothiocyanaat; Methyl-isothiocyanat; Methylisothiokyanat; Methylsenfoel; MIT; Mitc; UN 2477; Vorlex (Nor-Am); Vortex; Biomet 33; Degussa methyl isothiocyanate; MeNCS; Methane isothiocyanate; Methyl mustard
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Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 799.2 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 766.7 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.13 ± 0.15 | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
| 9.25 ± 0.03 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
| 9.37 ± 0.02 | PE | Cradock, Ebsworth, et al., 1972 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| NS?+ | 12.5 ± 0.2 | ? | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
| CHS+ | 12.9 ± 0.2 | ? | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
| CH3+ | 15.3 ± 0.3 | ? | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
| CNS+ | 14.9 ± 0.5 | ? | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
| CS+ | 15.6 ± 0.4 | ? | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
| C2H2NS+ | 11.9 ± 0.2 | H | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
| C2NS+ | 14.1 ± 0.3 | ? | EI | Hobrock, Shenkel, et al., 1963 | RDSH |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | UCW-98 | 120. | 725.6 | Rajniaková and Floch, 1993 | N2, Chromosorb WAW DNCS; Column length: 1.8 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 705. | Rochat S., de Saint Laumer J.Y., et al., 2007 | 20. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min |
| Capillary | DB-1 | 709. | Rochat S., de Saint Laumer J.Y., et al., 2007 | 20. m/0.18 mm/0.18 μm, 60. C @ 3. min, 8. K/min, 220. C @ 5. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 742. | Afsharypuor, Jeiran, et al., 1998 | 25. m/0.25 mm/0.25 μm, He; Program: 60C => 3C/min => 106C => 6C/min => 280C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1243. | Romeo, Ziino, et al., 2007 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxanes | 689. | Zenkevich, 2001 | Program: not specified |
| Capillary | DB-1 | 704. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
| Capillary | DB-1 | 704. | Ciccioli, Brancaleoni, et al., 1993 | 60. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-20M | 1228. | Blazevic and Mastelic, 2008 | 50. m/0.25 mm/0.25 μm, Helium, 70. C @ 4. min, 4. K/min; Tend: 180. C |
| Capillary | HP-20M | 1228. | Blazevic and Mastelic, 2008 | 50. m/0.25 mm/0.25 μm, Helium, 70. C @ 4. min, 4. K/min; Tend: 180. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Hobrock, Shenkel, et al., 1963
Hobrock, B.G.; Shenkel, R.C.; Kiser, R.W.,
Singly and doubly-charged ions from methyl and ethyl isothiocyanates by electron impact,
J. Phys. Chem., 1963, 67, 1684. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Cradock, Ebsworth, et al., 1972
Cradock, S.; Ebsworth, E.A.V.; Murdoch, J.D.,
Photoelectron spectra of some Group 4 pseudohalides and related compounds,
J. Chem. Soc. Faraday Trans. 2, 1972, 68, 86. [all data]
Rajniaková and Floch, 1993
Rajniaková, O.; Floch, L.,
Study of the properties of ethyl isothiocyanatocarboxylates by means of gas chromatography and mass spectroscopy,
Chem. Pap., 1993, 47, 2, 106-108. [all data]
Rochat S., de Saint Laumer J.Y., et al., 2007
Rochat S.; de Saint Laumer J.Y.; Chaintreau A.,
Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography,
J. Chromatogr. A, 2007, 1147, 1, 85-94, https://doi.org/10.1016/j.chroma.2007.02.039
. [all data]
Afsharypuor, Jeiran, et al., 1998
Afsharypuor, S.; Jeiran, K.; Jazy, A.A.,
First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran,
Pharm. Acta Helv., 1998, 72, 5, 307-309, https://doi.org/10.1016/S0031-6865(97)00023-X
. [all data]
Romeo, Ziino, et al., 2007
Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A.,
Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS,
Food Chem., 2007, 101, 3, 1272-1278, https://doi.org/10.1016/j.foodchem.2005.12.029
. [all data]
Zenkevich, 2001
Zenkevich, I.G.,
Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York - Basel, 2001, 224. [all data]
Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R.,
Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas,
Eur Commission EUR, 1994, 549-568. [all data]
Ciccioli, Brancaleoni, et al., 1993
Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M.,
Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry,
J. Chromatogr., 1993, 643, 1-2, 55-69, https://doi.org/10.1016/0021-9673(93)80541-F
. [all data]
Blazevic and Mastelic, 2008
Blazevic, I.; Mastelic, J.,
Free and bounded volatiles of rocket (Eruca sativa Mill.),
Fravour Fragr. J., 2008, 23, 4, 278-285, https://doi.org/10.1002/ffj.1883
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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