4-Mercaptobenzoic acid, S-methyl-, methyl ester
- Formula: C9H10O2S
- Molecular weight: 182.239
- IUPAC Standard InChI: InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
- IUPAC Standard InChIKey: UQGNSVPCBCFZCE-UHFFFAOYSA-N
- CAS Registry Number: 3795-79-7
- 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. - Other names: 4-methylthioamphetamine-M (methylthiobenzoic acid) methyl; 4-CH3S-C6H4-COOCH3
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Gas phase ion energetics data
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated by: Edward P. Hunter and Sharon G. Lias
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 864.3 | kJ/mol | N/A | Hunter and Lias, 1998 | |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 833.3 | kJ/mol | N/A | Hunter and Lias, 1998 |
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, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 1610. | Ewald, Peters, et al., 2005 | 12. m/0.2 mm/0.33 μm, He, 100. C @ 3. min, 30. K/min, 310. C @ 8. min |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1578. | Todua, 2011 | 30. m/0.25 mm/0.25 μm, He; Tstart: 60. C; Tend: 270. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1580.7 | Tret'yakov, 2008 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
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]
Ewald, Peters, et al., 2005
Ewald, A.H.; Peters, F.T.; Weise, M.; Maurer, H.H.,
Studies on the metabolism and toxicological detection of the designer drug 4-methylthioamphetamine (4-MTA) in human urine using gas chromatography?mass spectrometry,
J. Chromatogr. B, 2005, 824, 1-2, 123-131, https://doi.org/10.1016/j.jchromb.2005.07.007
. [all data]
Todua, 2011
Todua, N.G.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2011. [all data]
Tret'yakov, 2008
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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