| SpectraBase Compound ID | 7wHCcGm0iCm |
|---|---|
| InChI | InChI=1S/C7H14O3S/c1-2-3-5-11(10)6-4-7(8)9/h2-6H2,1H3,(H,8,9) |
| InChIKey | CMSHXDFXQHWCDQ-UHFFFAOYSA-N |
| Mol Weight | 178.25 g/mol |
| Molecular Formula | C7H14O3S |
| Exact Mass | 178.066365 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Hh0qlvo1BkN |
|---|---|
| Name | 3-(Butane-1-sulfinyl)propanoic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.066365482 u |
| Formula | C7H14O3S |
| InChI | InChI=1S/C7H14O3S/c1-2-3-5-11(10)6-4-7(8)9/h2-6H2,1H3,(H,8,9) |
| InChIKey | CMSHXDFXQHWCDQ-UHFFFAOYSA-N |
| Molecular Weight | 178.246 g/mol |
| SMILES | CCCCS(CCC(O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.812207 |