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Isonipecotic acid, N-(3-bromobenzoyl)-, undecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-bromobenzoyl)-, undecyl ester
SpectraBase Compound ID HVWel2I367V
InChI InChI=1S/C24H36BrNO3/c1-2-3-4-5-6-7-8-9-10-18-29-24(28)20-14-16-26(17-15-20)23(27)21-12-11-13-22(25)19-21/h11-13,19-20H,2-10,14-18H2,1H3
InChIKey XKCDGCLFMQDRMH-UHFFFAOYSA-N
Mol Weight 466.5 g/mol
Molecular Formula C24H36BrNO3
Exact Mass 465.187857 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KGtcuNDSPhB
Name Isonipecotic acid, N-(3-bromobenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 465.187857020 u
Formula C24H36BrNO3
InChI InChI=1S/C24H36BrNO3/c1-2-3-4-5-6-7-8-9-10-18-29-24(28)20-14-16-26(17-15-20)23(27)21-12-11-13-22(25)19-21/h11-13,19-20H,2-10,14-18H2,1H3
InChIKey XKCDGCLFMQDRMH-UHFFFAOYSA-N
Molecular Weight 466.460 g/mol
SMILES CCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=CC(=C2)Br)CC1)=O