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Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester
SpectraBase Compound ID D2AwBb3TcuK
InChI InChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-37-28(36)23-17-19-34(20-18-23)27(35)25-22-24(29(31,32)33)15-16-26(25)30/h15-16,22-23H,2-14,17-21H2,1H3
InChIKey NGVDJEWTIOEWMP-UHFFFAOYSA-N
Mol Weight 529.7 g/mol
Molecular Formula C29H43F4NO3
Exact Mass 529.317907 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IzrwNGzYClB
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 529.317906898 u
Formula C29H43F4NO3
InChI InChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-37-28(36)23-17-19-34(20-18-23)27(35)25-22-24(29(31,32)33)15-16-26(25)30/h15-16,22-23H,2-14,17-21H2,1H3
InChIKey NGVDJEWTIOEWMP-UHFFFAOYSA-N
Molecular Weight 529.661 g/mol
SMILES CCCCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1)=O