| SpectraBase Spectrum ID |
KkzQxf9DtlK |
| Name |
4-(3-oxo-4-Phenylbut-1-ynyl)benzonitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
245.084063977 u |
| Formula |
C17H11NO |
| InChI |
InChI=1S/C17H11NO/c18-13-16-8-6-14(7-9-16)10-11-17(19)12-15-4-2-1-3-5-15/h1-9H,12H2 |
| InChIKey |
DGLMXZVYELLZMY-UHFFFAOYSA-N |
| Molecular Weight |
245.281 g/mol |
| SMILES |
C(#CC=1C=CC(C#N)=CC1)C(=O)CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.897113 |
