| SpectraBase Spectrum ID |
LAxnmXPCFoO |
| Name |
Isoquinolin-1-one, 3-benzoyl-1,2,3,4-tetrahydro- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
251.094628661 u |
| Formula |
C16H13NO2 |
| InChI |
InChI=1S/C16H13NO2/c18-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)16(19)17-14/h1-9,14H,10H2,(H,17,19) |
| InChIKey |
PKALHAHFAXBQEH-UHFFFAOYSA-N |
| Molecular Weight |
251.285 g/mol |
| SMILES |
C12=C(C=CC=C2)CC(NC1=O)C(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844526 |
