| SpectraBase Compound ID | 12sPsklthNB |
|---|---|
| InChI | InChI=1S/C9H8O3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12) |
| InChIKey | ZUDCIPNZEZLOLJ-UHFFFAOYSA-N |
| Mol Weight | 196.22 g/mol |
| Molecular Formula | C9H8O3S |
| Exact Mass | 196.019415 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JKc0VqGwhiO |
|---|---|
| Name | Benzoic acid, 4-(acetylthio)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.019415289 u |
| Formula | C9H8O3S |
| InChI | InChI=1S/C9H8O3S/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12) |
| InChIKey | ZUDCIPNZEZLOLJ-UHFFFAOYSA-N |
| Molecular Weight | 196.220 g/mol |
| SMILES | C1=CC(=CC=C1C(=O)O)SC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.974624 |