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Isonipecotic acid, N-pentafluorobenzoyl-, octyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-pentafluorobenzoyl-, octyl ester
SpectraBase Compound ID 7nOdNXY2tfh
InChI InChI=1S/C21H26F5NO3/c1-2-3-4-5-6-7-12-30-21(29)13-8-10-27(11-9-13)20(28)14-15(22)17(24)19(26)18(25)16(14)23/h13H,2-12H2,1H3
InChIKey FSNAQOUASCSMIP-UHFFFAOYSA-N
Mol Weight 435.44 g/mol
Molecular Formula C21H26F5NO3
Exact Mass 435.183285 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5TkRtMmZ0oY
Name Isonipecotic acid, N-pentafluorobenzoyl-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 435.183284513 u
Formula C21H26F5NO3
InChI InChI=1S/C21H26F5NO3/c1-2-3-4-5-6-7-12-30-21(29)13-8-10-27(11-9-13)20(28)14-15(22)17(24)19(26)18(25)16(14)23/h13H,2-12H2,1H3
InChIKey FSNAQOUASCSMIP-UHFFFAOYSA-N
Molecular Weight 435.435 g/mol
SMILES CCCCCCCCOC(C1CCN(C(C2=C(C(=C(F)C(=C2F)F)F)F)=O)CC1)=O