| SpectraBase Spectrum ID |
9cQsEna9Bkx |
| Name |
Thiadipropyl phenylglyoxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| 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 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.98831 |
