| SpectraBase Compound ID | 14GbAJQVSEG |
|---|---|
| InChI | InChI=1S/C7H12O4S/c1-7(2,5(8)9)6(10)11-4-12-3/h4H2,1-3H3,(H,8,9) |
| InChIKey | HHHAHLLYPCHEKM-UHFFFAOYSA-N |
| Mol Weight | 192.23 g/mol |
| Molecular Formula | C7H12O4S |
| Exact Mass | 192.04563 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7YZcHedzIHJ |
|---|---|
| Name | Propanedioic acid, 2,2-dimethyl-, (methylthio)methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 192.045630036 u |
| Formula | C7H12O4S |
| InChI | InChI=1S/C7H12O4S/c1-7(2,5(8)9)6(10)11-4-12-3/h4H2,1-3H3,(H,8,9) |
| InChIKey | HHHAHLLYPCHEKM-UHFFFAOYSA-N |
| Molecular Weight | 192.229 g/mol |
| SMILES | CSCOC(=O)C(C(O)=O)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.893349 |