| SpectraBase Spectrum ID |
3R5dTe8Z0wT |
| Name |
5-(Ethoxycarbonyl)-2-methoxy-7-(phenylthio)cyclohepta-2,4,6-trien-1-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
316.076930165 u |
| Formula |
C17H16O4S |
| InChI |
InChI=1S/C17H16O4S/c1-3-21-17(19)12-9-10-14(20-2)16(18)15(11-12)22-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3 |
| InChIKey |
XBHPNLGSYQDFSF-UHFFFAOYSA-N |
| Molecular Weight |
316.371 g/mol |
| SMILES |
C=1(C(C(=CC=C(C1)C(=O)OCC)OC)=O)SC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.82488 |
