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Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, undecyl ester
SpectraBase Compound ID 8xqd0dBJ8fc
InChI InChI=1S/C25H36F3NO3/c1-2-3-4-5-6-7-8-9-10-18-32-24(31)20-14-16-29(17-15-20)23(30)21-12-11-13-22(19-21)25(26,27)28/h11-13,19-20H,2-10,14-18H2,1H3
InChIKey KGWWJTYARVRJGI-UHFFFAOYSA-N
Mol Weight 455.6 g/mol
Molecular Formula C25H36F3NO3
Exact Mass 455.264729 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7IHjjOfUl2m
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 455.264728509 u
Formula C25H36F3NO3
InChI InChI=1S/C25H36F3NO3/c1-2-3-4-5-6-7-8-9-10-18-32-24(31)20-14-16-29(17-15-20)23(30)21-12-11-13-22(19-21)25(26,27)28/h11-13,19-20H,2-10,14-18H2,1H3
InChIKey KGWWJTYARVRJGI-UHFFFAOYSA-N
Molecular Weight 455.562 g/mol
SMILES CCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2)=O)CC1)=O