| SpectraBase Compound ID | Dr5mOrtoxLg |
|---|---|
| InChI | InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| InChIKey | AHMLFHMRRBJCRM-UHFFFAOYSA-N |
| Mol Weight | 182.24 g/mol |
| Molecular Formula | C9H10O2S |
| Exact Mass | 182.040151 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | DAI76PO2R9Q |
|---|---|
| Name | 4-(Methylthio)phenylacetic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 182.040150734 u |
| Formula | C9H10O2S |
| InChI | InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| InChIKey | AHMLFHMRRBJCRM-UHFFFAOYSA-N |
| Molecular Weight | 182.237 g/mol |
| SMILES | C(=O)(CC1=CC=C(C=C1)SC)O |
| Spectrum/Structure Validation Score (Raman) | 0.932654 |