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(S)-(+)-methyl 3-cyano-2-methyl-2-(4-methylphenyl)propionate
SpectraBase Compound ID H9CfeteN0a4
InChI InChI=1S/C13H15NO2/c1-10-4-6-11(7-5-10)13(2,8-9-14)12(15)16-3/h4-7H,8H2,1-3H3/t13-/m0/s1
InChIKey NIWVMILVTHMFIJ-ZDUSSCGKSA-N
Mol Weight 217.27 g/mol
Molecular Formula C13H15NO2
Exact Mass 217.110279 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EQe1GUzgBA
Name (S)-(+)-methyl 3-cyano-2-methyl-2-(4-methylphenyl)propionate
Comments Computed using HOSE algorithm
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Exact Mass 217.110278725 u
Formula C13H15NO2
InChI InChI=1S/C13H15NO2/c1-10-4-6-11(7-5-10)13(2,8-9-14)12(15)16-3/h4-7H,8H2,1-3H3/t13-/m0/s1
InChIKey NIWVMILVTHMFIJ-ZDUSSCGKSA-N
Molecular Weight 217.268 g/mol
SMILES [C@](C(=O)OC)(C=1C=CC(=CC1)C)(CC#N)C