| SpectraBase Spectrum ID |
CZuTBSGbtAk |
| Name |
3-Mercaptobenzoic acid, S-(N-propyloxycarbonyl)-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
254.061280101 u |
| Formula |
C12H14O4S |
| InChI |
InChI=1S/C12H14O4S/c1-3-7-16-12(14)17-10-6-4-5-9(8-10)11(13)15-2/h4-6,8H,3,7H2,1-2H3 |
| InChIKey |
XLVKQNHSAUSHFS-UHFFFAOYSA-N |
| Molecular Weight |
254.300 g/mol |
| SMILES |
C1=C(C=CC=C1C(=O)OC)SC(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.93182 |
