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1-(1H-Isochromen-3-yl)but-2-en-1-one

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

1-(1H-Isochromen-3-yl)but-2-en-1-one
SpectraBase Compound ID HTfqeMqOTIc
InChI InChI=1S/C13H12O2/c1-2-5-12(14)13-8-10-6-3-4-7-11(10)9-15-13/h2-8H,9H2,1H3/b5-2+
InChIKey KWWUKWRQEXEXGN-GORDUTHDSA-N
Mol Weight 200.24 g/mol
Molecular Formula C13H12O2
Exact Mass 200.08373 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Ld19nFf7qqo
Name 1-(1H-Isochromen-3-yl)but-2-en-1-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 200.083729624 u
Formula C13H12O2
InChI InChI=1S/C13H12O2/c1-2-5-12(14)13-8-10-6-3-4-7-11(10)9-15-13/h2-8H,9H2,1H3/b5-2+
InChIKey KWWUKWRQEXEXGN-GORDUTHDSA-N
Molecular Weight 200.237 g/mol
SMILES C(\C=C\C)(=O)C=1OCC2=C(C1)C=CC=C2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.878918