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Isonipecotic acid, N-(2,5-di(trifluoromethyl)benzoyl)-, tridecyl ester

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Isonipecotic acid, N-(2,5-di(trifluoromethyl)benzoyl)-, tridecyl ester
SpectraBase Compound ID 2qkgAu5kcS3
InChI InChI=1S/C28H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-38-26(37)21-15-17-35(18-16-21)25(36)23-20-22(27(29,30)31)13-14-24(23)28(32,33)34/h13-14,20-21H,2-12,15-19H2,1H3
InChIKey ICUZSKIKZLWAML-UHFFFAOYSA-N
Mol Weight 551.6 g/mol
Molecular Formula C28H39F6NO3
Exact Mass 551.283413 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4ccAD6SzgoJ
Name Isonipecotic acid, N-(2,5-di(trifluoromethyl)benzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 551.283413095 u
Formula C28H39F6NO3
InChI InChI=1S/C28H39F6NO3/c1-2-3-4-5-6-7-8-9-10-11-12-19-38-26(37)21-15-17-35(18-16-21)25(36)23-20-22(27(29,30)31)13-14-24(23)28(32,33)34/h13-14,20-21H,2-12,15-19H2,1H3
InChIKey ICUZSKIKZLWAML-UHFFFAOYSA-N
Molecular Weight 551.614 g/mol
SMILES CCCCCCCCCCCCCOC(C1CCN(C(C2=C(C(F)(F)F)C=CC(=C2)C(F)(F)F)=O)CC1)=O