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Isonipecotic acid, N-(4-nitrobenzoyl)-, nonyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(4-nitrobenzoyl)-, nonyl ester
SpectraBase Compound ID L3BHiEmTDvt
InChI InChI=1S/C22H32N2O5/c1-2-3-4-5-6-7-8-17-29-22(26)19-13-15-23(16-14-19)21(25)18-9-11-20(12-10-18)24(27)28/h9-12,19H,2-8,13-17H2,1H3
InChIKey CNSVINZJQAPIFC-UHFFFAOYSA-N
Mol Weight 404.5 g/mol
Molecular Formula C22H32N2O5
Exact Mass 404.231122 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HlzM9dWdiPS
Name Isonipecotic acid, N-(4-nitrobenzoyl)-, nonyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.231122133 u
Formula C22H32N2O5
InChI InChI=1S/C22H32N2O5/c1-2-3-4-5-6-7-8-17-29-22(26)19-13-15-23(16-14-19)21(25)18-9-11-20(12-10-18)24(27)28/h9-12,19H,2-8,13-17H2,1H3
InChIKey CNSVINZJQAPIFC-UHFFFAOYSA-N
Molecular Weight 404.507 g/mol
SMILES CCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C=C2)N(=O)=O)CC1)=O