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Isonipecotic acid, N-(3,4-difluorobenzoyl)-, tridecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3,4-difluorobenzoyl)-, tridecyl ester
SpectraBase Compound ID 6wfSaygLVoV
InChI InChI=1S/C26H39F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-32-26(31)21-15-17-29(18-16-21)25(30)22-13-14-23(27)24(28)20-22/h13-14,20-21H,2-12,15-19H2,1H3
InChIKey KKRCLACOMBSFHM-UHFFFAOYSA-N
Mol Weight 451.6 g/mol
Molecular Formula C26H39F2NO3
Exact Mass 451.2898 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HiZnsIFbSCs
Name Isonipecotic acid, N-(3,4-difluorobenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 451.289800443 u
Formula C26H39F2NO3
InChI InChI=1S/C26H39F2NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-32-26(31)21-15-17-29(18-16-21)25(30)22-13-14-23(27)24(28)20-22/h13-14,20-21H,2-12,15-19H2,1H3
InChIKey KKRCLACOMBSFHM-UHFFFAOYSA-N
Molecular Weight 451.599 g/mol
SMILES CCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C(=C2)F)F)CC1)=O