| SpectraBase Compound ID | Je3A3YIk2Mb |
|---|---|
| InChI | InChI=1S/C22H22O6S/c23-19(17-9-3-1-4-10-17)21(25)27-13-7-15-29-16-8-14-28-22(26)20(24)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2 |
| InChIKey | HSUOIDKYFCLJRZ-UHFFFAOYSA-N |
| Mol Weight | 414.47 g/mol |
| Molecular Formula | C22H22O6S |
| Exact Mass | 414.11371 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1Csx9MAtcvY |
|---|---|
| Name | Thiadipropyl phenylglyoxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.113709596 u |
| Formula | C22H22O6S |
| InChI | InChI=1S/C22H22O6S/c23-19(17-9-3-1-4-10-17)21(25)27-13-7-15-29-16-8-14-28-22(26)20(24)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2 |
| InChIKey | HSUOIDKYFCLJRZ-UHFFFAOYSA-N |
| Molecular Weight | 414.472 g/mol |
| SMILES | C(C(=O)OCCCSCCCOC(C(=O)C=1C=CC=CC1)=O)(=O)C1=CC=CC=C1 |