| SpectraBase Compound ID | BXtrOGY6IJd |
|---|---|
| InChI | InChI=1S/C16H20O4S/c1-4-16(14(17)19-2,15(18)20-3)11-8-12-21-13-9-6-5-7-10-13/h5-10,12H,4,11H2,1-3H3/b12-8+ |
| InChIKey | NZTOIFLOQZHZOV-XYOKQWHBSA-N |
| Mol Weight | 308.39 g/mol |
| Molecular Formula | C16H20O4S |
| Exact Mass | 308.10823 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FG3ae0Sk5az |
|---|---|
| Name | 2-Ethyl-2-(3-phenylsulfanylallyl)-malonic acid dimethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 308.108230294 u |
| Formula | C16H20O4S |
| InChI | InChI=1S/C16H20O4S/c1-4-16(14(17)19-2,15(18)20-3)11-8-12-21-13-9-6-5-7-10-13/h5-10,12H,4,11H2,1-3H3/b12-8+ |
| InChIKey | NZTOIFLOQZHZOV-XYOKQWHBSA-N |
| Molecular Weight | 308.392 g/mol |
| SMILES | C(C(C(=O)OC)(C\C=C\SC=1C=CC=CC1)CC)(=O)OC |