| SpectraBase Compound ID | CuOLTwjRhAH |
|---|---|
| InChI | InChI=1S/C20H22O4S/c1-3-4-7-14-23-19(21)17-8-5-6-9-18(17)20(22)24-15-10-12-16(25-2)13-11-15/h5-6,8-13H,3-4,7,14H2,1-2H3 |
| InChIKey | RRVUJDIWFABMFZ-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 | 3KymHRtlnur |
|---|---|
| Name | Phthalic acid, 4-methylthiophenyl 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/c1-3-4-7-14-23-19(21)17-8-5-6-9-18(17)20(22)24-15-10-12-16(25-2)13-11-15/h5-6,8-13H,3-4,7,14H2,1-2H3 |
| InChIKey | RRVUJDIWFABMFZ-UHFFFAOYSA-N |
| Molecular Weight | 358.452 g/mol |
| SMILES | C1=C(C(=CC=C1)C(=O)OCCCCC)C(=O)OC1=CC=C(C=C1)SC |