| SpectraBase Compound ID | FDrqA2P0HuF |
|---|---|
| InChI | InChI=1S/C12H14O2S/c1-3-10(9-12(13)14-2)15-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b10-9+ |
| InChIKey | QLEGSQIRNZGPRT-MDZDMXLPSA-N |
| Mol Weight | 222.3 g/mol |
| Molecular Formula | C12H14O2S |
| Exact Mass | 222.071451 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LXDRDUjcmST |
|---|---|
| Name | 3-(Phenylsulfanyl)pent-2-enoic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.071450863 u |
| Formula | C12H14O2S |
| InChI | InChI=1S/C12H14O2S/c1-3-10(9-12(13)14-2)15-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b10-9+ |
| InChIKey | QLEGSQIRNZGPRT-MDZDMXLPSA-N |
| Molecular Weight | 222.302 g/mol |
| SMILES | C=1(S\C(=C\C(=O)OC)CC)C=CC=CC1 |