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4-[3-oxo-1-(2-Oxocyclohexyl)-3-phenylpropyl]benzonitrile

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

4-[3-oxo-1-(2-Oxocyclohexyl)-3-phenylpropyl]benzonitrile
SpectraBase Compound ID 8n13IsMxYWv
InChI InChI=1S/C22H21NO2/c23-15-16-10-12-17(13-11-16)20(19-8-4-5-9-21(19)24)14-22(25)18-6-2-1-3-7-18/h1-3,6-7,10-13,19-20H,4-5,8-9,14H2
InChIKey DIRFYXGQMIODMD-UHFFFAOYSA-N
Mol Weight 331.42 g/mol
Molecular Formula C22H21NO2
Exact Mass 331.157229 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jr0e1Nc2DOV
Name 4-[3-oxo-1-(2-Oxocyclohexyl)-3-phenylpropyl]benzonitrile
Comments Computed using HOSE algorithm
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Exact Mass 331.157228918 u
Formula C22H21NO2
InChI InChI=1S/C22H21NO2/c23-15-16-10-12-17(13-11-16)20(19-8-4-5-9-21(19)24)14-22(25)18-6-2-1-3-7-18/h1-3,6-7,10-13,19-20H,4-5,8-9,14H2
InChIKey DIRFYXGQMIODMD-UHFFFAOYSA-N
Molecular Weight 331.415 g/mol
SMILES C(CC(=O)C1=CC=CC=C1)(C1C(=O)CCCC1)C1=CC=C(C#N)C=C1