| SpectraBase Spectrum ID |
kDhrds9WIJ |
| Name |
2-Benzyl-perhydro-4-isoquinolinone isomer |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
243.162314299 u |
| Formula |
C16H21NO |
| InChI |
InChI=1S/C16H21NO/c18-16-12-17(10-13-6-2-1-3-7-13)11-14-8-4-5-9-15(14)16/h1-3,6-7,14-15H,4-5,8-12H2 |
| InChIKey |
VEQMSJSNCCVHHU-UHFFFAOYSA-N |
| Molecular Weight |
243.350 g/mol |
| SMILES |
C1N(CC2C(C1=O)CCCC2)CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.859239 |
