| SpectraBase Spectrum ID |
2kUDRLj27o4 |
| Name |
2-(p-Tert-butylbenzoyl)-1,2-dihydro-1-isoquinolinecarbonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
316.157563271 u |
| Formula |
C21H20N2O |
| InChI |
InChI=1S/C21H20N2O/c1-21(2,3)17-10-8-16(9-11-17)20(24)23-13-12-15-6-4-5-7-18(15)19(23)14-22/h4-13,19H,1-3H3 |
| InChIKey |
CXZCCDLAYLDVMZ-UHFFFAOYSA-N |
| Molecular Weight |
316.404 g/mol |
| SMILES |
C=12C=CC=CC1C(N(C=C2)C(C=1C=CC(=CC1)C(C)(C)C)=O)C#N |
| Spectrum/Structure Validation Score (Raman) |
0.946708 |
