| SpectraBase Spectrum ID |
KTalab4kYM6 |
| Name |
2C-5-Toet m-toluoyl |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
343.160600221 u |
| Formula |
C20H25NO2S |
| InChI |
InChI=1S/C20H25NO2S/c1-5-15-12-18(23-3)16(13-19(15)24-4)9-10-21-20(22)17-8-6-7-14(2)11-17/h6-8,11-13H,5,9-10H2,1-4H3,(H,21,22) |
| InChIKey |
KGULRMXROQXGPX-UHFFFAOYSA-N |
| Molecular Weight |
343.485 g/mol |
| SMILES |
C=1(C(=CC(=C(C1)SC)CC)OC)CCNC(C=1C=C(C=CC1)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.951315 |
