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Isonipecotinoylisonipecotic acid, N'-(2-fluoro-3-trifluoromethylbenzoyl)-, ethyl ester
SpectraBase Compound ID 6sA5Kz4CjJq
InChI InChI=1S/C22H26F4N2O4/c1-2-32-21(31)15-8-12-27(13-9-15)19(29)14-6-10-28(11-7-14)20(30)16-4-3-5-17(18(16)23)22(24,25)26/h3-5,14-15H,2,6-13H2,1H3
InChIKey QPXIWBWESDHGIW-UHFFFAOYSA-N
Mol Weight 458.45 g/mol
Molecular Formula C22H26F4N2O4
Exact Mass 458.18287 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CSkD6GQ5Qxx
Name Isonipecotinoylisonipecotic acid, N'-(2-fluoro-3-trifluoromethylbenzoyl)-, ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 458.182869973 u
Formula C22H26F4N2O4
InChI InChI=1S/C22H26F4N2O4/c1-2-32-21(31)15-8-12-27(13-9-15)19(29)14-6-10-28(11-7-14)20(30)16-4-3-5-17(18(16)23)22(24,25)26/h3-5,14-15H,2,6-13H2,1H3
InChIKey QPXIWBWESDHGIW-UHFFFAOYSA-N
Molecular Weight 458.454 g/mol
SMILES C(C1CCN(CC1)C(=O)C1CCN(C(C2=C(C(=CC=C2)C(F)(F)F)F)=O)CC1)(=O)OCC