| SpectraBase Compound ID | 9Mh73sMXkXx |
|---|---|
| InChI | InChI=1S/C20H22O4S/c1-3-4-9-14-23-19(21)15-10-5-6-11-16(15)20(22)24-17-12-7-8-13-18(17)25-2/h5-8,10-13H,3-4,9,14H2,1-2H3 |
| InChIKey | DHBKNWQGPNBFHR-UHFFFAOYSA-N |
| Mol Weight | 358.45 g/mol |
| Molecular Formula | C20H22O4S |
| Exact Mass | 358.12388 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2GyOrQsHbV |
|---|---|
| Name | Phthalic acid, 2-(methylthio)phenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.123880358 u |
| Formula | C20H22O4S |
| InChI | InChI=1S/C20H22O4S/c1-3-4-9-14-23-19(21)15-10-5-6-11-16(15)20(22)24-17-12-7-8-13-18(17)25-2/h5-8,10-13H,3-4,9,14H2,1-2H3 |
| InChIKey | DHBKNWQGPNBFHR-UHFFFAOYSA-N |
| Molecular Weight | 358.452 g/mol |
| SMILES | C1=CC(=C(C=C1)C(OCCCCC)=O)C(OC1=C(SC)C=CC=C1)=O |