| SpectraBase Compound ID | BLUceRpwlQq |
|---|---|
| InChI | InChI=1S/C10H13NO2S/c1-13-9-4-2-8(3-5-9)11-10(12)6-7-14/h2-5,14H,6-7H2,1H3,(H,11,12) |
| InChIKey | NDGPTCJBVILMKE-UHFFFAOYSA-N |
| Mol Weight | 211.28 g/mol |
| Molecular Formula | C10H13NO2S |
| Exact Mass | 211.0667 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 26b2ljF1Qaa |
|---|---|
| Name | 3-Mercapto-p-propionanisidide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 211.066699835 u |
| Formula | C10H13NO2S |
| InChI | InChI=1S/C10H13NO2S/c1-13-9-4-2-8(3-5-9)11-10(12)6-7-14/h2-5,14H,6-7H2,1H3,(H,11,12) |
| InChIKey | NDGPTCJBVILMKE-UHFFFAOYSA-N |
| Molecular Weight | 211.279 g/mol |
| SMILES | N(C1=CC=C(C=C1)OC)C(CCS)=O |
| Spectrum/Structure Validation Score (Raman) | 0.816841 |