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8-Allyl-2-oxo-2H-[1]benzopyran-3-carbonitrile

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

8-Allyl-2-oxo-2H-[1]benzopyran-3-carbonitrile
SpectraBase Compound ID BqbhCQqU7aF
InChI InChI=1S/C13H9NO2/c1-2-4-9-5-3-6-10-7-11(8-14)13(15)16-12(9)10/h2-3,5-7H,1,4H2
InChIKey JWKBUAQCGCONON-UHFFFAOYSA-N
Mol Weight 211.22 g/mol
Molecular Formula C13H9NO2
Exact Mass 211.063329 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID D1qvYKm0L0t
Name 8-Allyl-2-oxo-2H-[1]benzopyran-3-carbonitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 211.063328532 u
Formula C13H9NO2
InChI InChI=1S/C13H9NO2/c1-2-4-9-5-3-6-10-7-11(8-14)13(15)16-12(9)10/h2-3,5-7H,1,4H2
InChIKey JWKBUAQCGCONON-UHFFFAOYSA-N
Molecular Weight 211.220 g/mol
SMILES C=1(C(OC=2C(C1)=CC=CC2CC=C)=O)C#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.91088