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3-Benzyl-3,3-dicyano-2-phenyl-propionic acid benzyl ester

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

3-Benzyl-3,3-dicyano-2-phenyl-propionic acid benzyl ester
SpectraBase Compound ID JBcmMjLcRBB
InChI InChI=1S/C25H20N2O2/c26-18-25(19-27,16-20-10-4-1-5-11-20)23(22-14-8-3-9-15-22)24(28)29-17-21-12-6-2-7-13-21/h1-15,23H,16-17H2
InChIKey WTMGWQBAPSWLRC-UHFFFAOYSA-N
Mol Weight 380.45 g/mol
Molecular Formula C25H20N2O2
Exact Mass 380.152478 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G7DMk9gTF6o
Name 3-Benzyl-3,3-dicyano-2-phenyl-propionic acid benzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 380.152477890 u
Formula C25H20N2O2
InChI InChI=1S/C25H20N2O2/c26-18-25(19-27,16-20-10-4-1-5-11-20)23(22-14-8-3-9-15-22)24(28)29-17-21-12-6-2-7-13-21/h1-15,23H,16-17H2
InChIKey WTMGWQBAPSWLRC-UHFFFAOYSA-N
Molecular Weight 380.447 g/mol
SMILES C(C(C(CC=1C=CC=CC1)(C#N)C#N)C=1C=CC=CC1)(=O)OCC=1C=CC=CC1