| SpectraBase Compound ID | Bn0SKSOfeNN |
|---|---|
| InChI | InChI=1S/C6H11NO3S/c1-6(2,11)4(5(9)10)7-3-8/h3-4,11H,1-2H3,(H,7,8)(H,9,10) |
| InChIKey | ANCLDHSEMKEXLS-UHFFFAOYSA-N |
| Mol Weight | 177.22 g/mol |
| Molecular Formula | C6H11NO3S |
| Exact Mass | 177.045964 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | JILG7MHJO8 |
|---|---|
| Name | D-N-Formyl-3-mercaptovaline |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 177.045964389 u |
| Formula | C6H11NO3S |
| InChI | InChI=1S/C6H11NO3S/c1-6(2,11)4(5(9)10)7-3-8/h3-4,11H,1-2H3,(H,7,8)(H,9,10) |
| InChIKey | ANCLDHSEMKEXLS-UHFFFAOYSA-N |
| SMILES | SC(C(C(O)=O)NC=O)(C)C |
| Spectrum/Structure Validation Score (Raman) | 0.888289 |