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Methyl (S,S)-4-benzyl-4-cyano-3-phenylbutanoate

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Methyl (S,S)-4-benzyl-4-cyano-3-phenylbutanoate
SpectraBase Compound ID 7ptblQxLris
InChI InChI=1S/C19H19NO2/c1-22-19(21)13-18(16-10-6-3-7-11-16)17(14-20)12-15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18-/m1/s1
InChIKey CYWIJIHYJSEFNB-QZTJIDSGSA-N
Mol Weight 293.37 g/mol
Molecular Formula C19H19NO2
Exact Mass 293.141579 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DYAkqKYhhfj
Name Methyl (S,S)-4-benzyl-4-cyano-3-phenylbutanoate
Comments Computed using HOSE algorithm
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Exact Mass 293.141578854 u
Formula C19H19NO2
InChI InChI=1S/C19H19NO2/c1-22-19(21)13-18(16-10-6-3-7-11-16)17(14-20)12-15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18-/m1/s1
InChIKey CYWIJIHYJSEFNB-QZTJIDSGSA-N
Molecular Weight 293.366 g/mol
SMILES C(C[C@@]([C@@](C#N)(CC=1C=CC=CC1)[H])(C=1C=CC=CC1)[H])(=O)OC