| SpectraBase Compound ID | 12cNNKiJD0L |
|---|---|
| InChI | InChI=1S/C7H10O3S/c1-3-10-5(8)7(2)4-11-6(7)9/h3-4H2,1-2H3 |
| InChIKey | PAUQDPFLJXRBLN-UHFFFAOYSA-N |
| Mol Weight | 174.21 g/mol |
| Molecular Formula | C7H10O3S |
| Exact Mass | 174.035065 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5AyZlMGbHCr |
|---|---|
| Name | 3-Thietanecarboxylic acid, 3-methyl-2-oxo-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 174.035065353 u |
| Formula | C7H10O3S |
| InChI | InChI=1S/C7H10O3S/c1-3-10-5(8)7(2)4-11-6(7)9/h3-4H2,1-2H3 |
| InChIKey | PAUQDPFLJXRBLN-UHFFFAOYSA-N |
| Molecular Weight | 174.214 g/mol |
| SMILES | C1(C(=O)SC1)(C(=O)OCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.974789 |