| SpectraBase Spectrum ID |
CjEUNBABJKj |
| Name |
2-Methylthio-1-phenyl-1-propenyl diphenyl phosphate isomer |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
412.089817324 u |
| Formula |
C22H21O4PS |
| InChI |
InChI=1S/C22H21O4PS/c1-18(28-2)22(19-12-6-3-7-13-19)26-27(23,24-20-14-8-4-9-15-20)25-21-16-10-5-11-17-21/h3-17H,1-2H3/b22-18- |
| InChIKey |
GABYJVNPPCZXNC-PYCFMQQDSA-N |
| Molecular Weight |
412.440 g/mol |
| SMILES |
CS\C(=C\(OP(OC1=CC=CC=C1)(OC1=CC=CC=C1)=O)C=1C=CC=CC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.863849 |
