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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, tridecyl ester
SpectraBase Compound ID DVXe3Am130v
InChI InChI=1S/C27H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-20-34-26(33)22-16-18-31(19-17-22)25(32)23-14-13-15-24(21-23)27(28,29)30/h13-15,21-22H,2-12,16-20H2,1H3
InChIKey KSQJOPVIKKDLBO-UHFFFAOYSA-N
Mol Weight 483.6 g/mol
Molecular Formula C27H40F3NO3
Exact Mass 483.296029 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID El3FHc1NPYq
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 483.296028638 u
Formula C27H40F3NO3
InChI InChI=1S/C27H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-20-34-26(33)22-16-18-31(19-17-22)25(32)23-14-13-15-24(21-23)27(28,29)30/h13-15,21-22H,2-12,16-20H2,1H3
InChIKey KSQJOPVIKKDLBO-UHFFFAOYSA-N
Molecular Weight 483.616 g/mol
SMILES CCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2)=O)CC1)=O