| SpectraBase Compound ID | 3vC9qUYGEXT |
|---|---|
| InChI | InChI=1S/C21H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3 |
| InChIKey | AZPHKVXGGROXDY-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 | 2K6f6cRdrlc |
|---|---|
| Name | (Phenylthio)acetic acid, 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/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22)19-24-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3 |
| InChIKey | AZPHKVXGGROXDY-UHFFFAOYSA-N |
| Molecular Weight | 350.561 g/mol |
| SMILES | C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCC)=O |