SpectraBase Spectrum ID |
HKdCf0nMfHF |
Name |
2C-T-16 N-(4-Ethylbenzoyl) |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
385.171164904 u |
Formula |
C22H27NO3S |
InChI |
InChI=1S/C22H27NO3S/c1-5-13-27-21-15-19(25-3)18(14-20(21)26-4)11-12-23-22(24)17-9-7-16(6-2)8-10-17/h5,7-10,14-15H,1,6,11-13H2,2-4H3,(H,23,24) |
InChIKey |
FDITWXQJYXFBKY-UHFFFAOYSA-N |
Molecular Weight |
385.522 g/mol |
SMILES |
C=1(C(=CC(=C(C1)OC)SCC=C)OC)CCNC(C=1C=CC(=CC1)CC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.93372 |