| SpectraBase Compound ID | KQpHfBlMCPZ |
|---|---|
| InChI | InChI=1S/C11H14N2O3S/c1-7(14)13-9(11(15)16)6-17-10-5-3-2-4-8(10)12/h2-5,9H,6,12H2,1H3,(H,13,14)(H,15,16) |
| InChIKey | UVJUXBGCIHLQER-UHFFFAOYSA-N |
| Mol Weight | 254.3 g/mol |
| Molecular Formula | C11H14N2O3S |
| Exact Mass | 254.072513 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7y7LGR8TPMN |
|---|---|
| Name | o-Aminophenyl mercapturic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 254.072513490 u |
| Formula | C11H14N2O3S |
| InChI | InChI=1S/C11H14N2O3S/c1-7(14)13-9(11(15)16)6-17-10-5-3-2-4-8(10)12/h2-5,9H,6,12H2,1H3,(H,13,14)(H,15,16) |
| InChIKey | UVJUXBGCIHLQER-UHFFFAOYSA-N |
| Molecular Weight | 254.304 g/mol |
| SMILES | C1(=C(C=CC=C1)N)SCC(NC(C)=O)C(O)=O |