| SpectraBase Compound ID | 1sMZewpmA00 |
|---|---|
| InChI | InChI=1S/C13H13NO4S/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-19-8-12(14)16/h3-6H,2,7-8H2,1H3 |
| InChIKey | DPBQUURQOOBEID-UHFFFAOYSA-N |
| Mol Weight | 279.31 g/mol |
| Molecular Formula | C13H13NO4S |
| Exact Mass | 279.056529 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 3IuZEViZmbH |
|---|---|
| Name | p-(3,5-Dioxothiomorpholino)benzoic acid, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 279.056529073 u |
| Formula | C13H13NO4S |
| InChI | InChI=1S/C13H13NO4S/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-19-8-12(14)16/h3-6H,2,7-8H2,1H3 |
| InChIKey | DPBQUURQOOBEID-UHFFFAOYSA-N |
| SMILES | C1=CC(=CC=C1C(OCC)=O)N1C(CSCC1=O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.791387 |