| SpectraBase Compound ID | DxkuoFiCACB |
|---|---|
| InChI | InChI=1S/C13H17NO3S/c1-9-4-6-11(7-5-9)18-8-12(13(16)17-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15) |
| InChIKey | WWLXBWFIZALQKJ-UHFFFAOYSA-N |
| Mol Weight | 267.34 g/mol |
| Molecular Formula | C13H17NO3S |
| Exact Mass | 267.092915 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GwHMECQyroM |
|---|---|
| Name | 5-p-Toluylmercapturic acid, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 267.092914582 u |
| Formula | C13H17NO3S |
| InChI | InChI=1S/C13H17NO3S/c1-9-4-6-11(7-5-9)18-8-12(13(16)17-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15) |
| InChIKey | WWLXBWFIZALQKJ-UHFFFAOYSA-N |
| Molecular Weight | 267.343 g/mol |
| SMILES | C1=CC(SCC(C(=O)OC)NC(=O)C)=CC=C1C |