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Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, ethyl ester

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Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, ethyl ester
SpectraBase Compound ID 64wkGpSRJ06
InChI InChI=1S/C16H18F3NO3/c1-2-23-15(22)11-6-8-20(9-7-11)14(21)12-4-3-5-13(10-12)16(17,18)19/h3-5,10-11H,2,6-9H2,1H3
InChIKey QBHCDRNQQRHVRH-UHFFFAOYSA-N
Mol Weight 329.32 g/mol
Molecular Formula C16H18F3NO3
Exact Mass 329.123878 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IVchrZ2dMKu
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 329.123877930 u
Formula C16H18F3NO3
InChI InChI=1S/C16H18F3NO3/c1-2-23-15(22)11-6-8-20(9-7-11)14(21)12-4-3-5-13(10-12)16(17,18)19/h3-5,10-11H,2,6-9H2,1H3
InChIKey QBHCDRNQQRHVRH-UHFFFAOYSA-N
Molecular Weight 329.319 g/mol
SMILES C(C1=CC=CC(C(N2CCC(C(OCC)=O)CC2)=O)=C1)(F)(F)F