| SpectraBase Compound ID | BcSumnPPdM3 |
|---|---|
| InChI | InChI=1S/C20H28O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-23-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3 |
| InChIKey | BMBCZUYMRAIGMT-UHFFFAOYSA-N |
| Mol Weight | 332.5 g/mol |
| Molecular Formula | C20H28O2S |
| Exact Mass | 332.181001 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | II5bHYx2Qy1 |
|---|---|
| Name | (Phenylthio)acetic acid, dodec-9-ynyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.181001314 u |
| Formula | C20H28O2S |
| InChI | InChI=1S/C20H28O2S/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-23-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3 |
| InChIKey | BMBCZUYMRAIGMT-UHFFFAOYSA-N |
| Molecular Weight | 332.502 g/mol |
| SMILES | C1=CC=C(C=C1)SCC(OCCCCCCCCC#CCC)=O |