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Isonipecotic acid, N-(2,4-difluorobenzoyl)-, octyl ester
SpectraBase Compound ID 3xmj1vfW2fu
InChI InChI=1S/C21H29F2NO3/c1-2-3-4-5-6-7-14-27-21(26)16-10-12-24(13-11-16)20(25)18-9-8-17(22)15-19(18)23/h8-9,15-16H,2-7,10-14H2,1H3
InChIKey GFCDTSFRLCKKTR-UHFFFAOYSA-N
Mol Weight 381.46 g/mol
Molecular Formula C21H29F2NO3
Exact Mass 381.21155 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JLRzWDzx3Pv
Name Isonipecotic acid, N-(2,4-difluorobenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 381.211550121 u
Formula C21H29F2NO3
InChI InChI=1S/C21H29F2NO3/c1-2-3-4-5-6-7-14-27-21(26)16-10-12-24(13-11-16)20(25)18-9-8-17(22)15-19(18)23/h8-9,15-16H,2-7,10-14H2,1H3
InChIKey GFCDTSFRLCKKTR-UHFFFAOYSA-N
Molecular Weight 381.464 g/mol
SMILES CCCCCCCCOC(C1CCN(C(C2=C(C=C(F)C=C2)F)=O)CC1)=O