| SpectraBase Compound ID | 5pTcLeSoukA |
|---|---|
| InChI | InChI=1S/C9H8O4S/c1-13-9(12)14-7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11) |
| InChIKey | PLAMJWHKMWRCCH-UHFFFAOYSA-N |
| Mol Weight | 212.22 g/mol |
| Molecular Formula | C9H8O4S |
| Exact Mass | 212.01433 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7tQ0qeEgScj |
|---|---|
| Name | 3-Mercaptobenzoic acid, S-methoxycarbonyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.014329908 u |
| Formula | C9H8O4S |
| InChI | InChI=1S/C9H8O4S/c1-13-9(12)14-7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11) |
| InChIKey | PLAMJWHKMWRCCH-UHFFFAOYSA-N |
| Molecular Weight | 212.219 g/mol |
| SMILES | C1=C(C=CC=C1C(=O)O)SC(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.899061 |