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2-(4-cyanobenzoylmethyl)propanoic acid

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

2-(4-cyanobenzoylmethyl)propanoic acid
SpectraBase Compound ID 74JaDarx1A
InChI InChI=1S/C12H11NO3/c1-8(12(15)16)6-11(14)10-4-2-9(7-13)3-5-10/h2-5,8H,6H2,1H3,(H,15,16)
InChIKey KQWKFIGSOQIIAH-UHFFFAOYSA-N
Mol Weight 217.22 g/mol
Molecular Formula C12H11NO3
Exact Mass 217.073893 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AvTAOxj36HV
Name 4-(4-cyanophenyl)-2-methyl-4-oxidanylidene-butanoic acid
Alternate Name(s) 4-(4-cyanophenyl)-2-methyl-4-oxo-butanoic acid 4-(4-cyanophenyl)-4-keto-2-methyl-butyric acid
CAS Registry Number 34243-98-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H11NO3
InChI InChI=1S/C12H11NO3/c1-8(12(15)16)6-11(14)10-4-2-9(7-13)3-5-10/h2-5,8H,6H2,1H3,(H,15,16)
InChIKey KQWKFIGSOQIIAH-UHFFFAOYSA-N
Molecular Weight 217.224 g/mol
SMILES OC(C(CC(c1ccc(C#N)cc1)=O)C)=O
SPLASH splash10-0il1-9700000000-d0569d8c1fa5f1ceabff
Source of Spectrum O5-0-1081-0
Wiley ID 1216519