| SpectraBase Compound ID | JLnXTvTcrQw |
|---|---|
| InChI | InChI=1S/C21H34O2S/c1-3-5-6-7-8-9-10-12-15-19(4-2)23-21(22)18-24-20-16-13-11-14-17-20/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3 |
| InChIKey | ICBAPICAECJEJN-UHFFFAOYSA-N |
| Mol Weight | 350.6 g/mol |
| Molecular Formula | C21H34O2S |
| Exact Mass | 350.227952 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ITYkX8OIJE7 |
|---|---|
| Name | (Phenylthio)acetic acid, 3-tridecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 350.227951507 u |
| Formula | C21H34O2S |
| InChI | InChI=1S/C21H34O2S/c1-3-5-6-7-8-9-10-12-15-19(4-2)23-21(22)18-24-20-16-13-11-14-17-20/h11,13-14,16-17,19H,3-10,12,15,18H2,1-2H3 |
| InChIKey | ICBAPICAECJEJN-UHFFFAOYSA-N |
| Molecular Weight | 350.561 g/mol |
| SMILES | C1=CC=C(C=C1)SCC(OC(CCCCCCCCCC)CC)=O |