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4-(3-Oxo-3-phenylprop-1-ynyl)benzonitrile

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

4-(3-Oxo-3-phenylprop-1-ynyl)benzonitrile
SpectraBase Compound ID F7L1AxuBhBH
InChI InChI=1S/C16H9NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-9H
InChIKey MNJOORIWNLGABD-UHFFFAOYSA-N
Mol Weight 231.25 g/mol
Molecular Formula C16H9NO
Exact Mass 231.068414 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID A7j90ndHeek
Name 4-(3-oxo-3-Phenylprop-1-ynyl)benzonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 231.068413913 u
Formula C16H9NO
InChI InChI=1S/C16H9NO/c17-12-14-8-6-13(7-9-14)10-11-16(18)15-4-2-1-3-5-15/h1-9H
InChIKey MNJOORIWNLGABD-UHFFFAOYSA-N
Molecular Weight 231.254 g/mol
SMILES C(C=1C=CC(=CC1)C#CC(C=1C=CC=CC1)=O)#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.90755