| SpectraBase Compound ID | LqqYsZSlngU |
|---|---|
| InChI | InChI=1S/C9H9NO4S/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12) |
| InChIKey | RUFCXXWAWDPCQV-UHFFFAOYSA-N |
| Mol Weight | 227.23 g/mol |
| Molecular Formula | C9H9NO4S |
| Exact Mass | 227.025229 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8imG6JvmZrZ |
|---|---|
| Name | 3-(4-Nitro-phenylsulfanyl)-propionic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 227.025228944 u |
| Formula | C9H9NO4S |
| InChI | InChI=1S/C9H9NO4S/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12) |
| InChIKey | RUFCXXWAWDPCQV-UHFFFAOYSA-N |
| Molecular Weight | 227.234 g/mol |
| SMILES | C1(=CC=C(N(=O)=O)C=C1)SCCC(O)=O |