| SpectraBase Spectrum ID |
1skdF3RnZiv |
| Name |
3-Mercaptobenzoic acid, S-ethoxycarbonyl-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
240.045630036 u |
| Formula |
C11H12O4S |
| InChI |
InChI=1S/C11H12O4S/c1-3-15-11(13)16-9-6-4-5-8(7-9)10(12)14-2/h4-7H,3H2,1-2H3 |
| InChIKey |
AXAMXHIMRXDQBJ-UHFFFAOYSA-N |
| Molecular Weight |
240.273 g/mol |
| SMILES |
C1=C(C=CC=C1C(=O)OC)SC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.962894 |
