For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-bromobenzoyl)-, octyl ester
SpectraBase Compound ID 6yLB2ZMUQWb
InChI InChI=1S/C21H30BrNO3/c1-2-3-4-5-6-7-15-26-21(25)17-11-13-23(14-12-17)20(24)18-9-8-10-19(22)16-18/h8-10,16-17H,2-7,11-15H2,1H3
InChIKey XSRYOJMRGOPNGP-UHFFFAOYSA-N
Mol Weight 424.38 g/mol
Molecular Formula C21H30BrNO3
Exact Mass 423.140907 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 7mzGmF421PS
Name Isonipecotic acid, N-(3-bromobenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 423.140906827 u
Formula C21H30BrNO3
InChI InChI=1S/C21H30BrNO3/c1-2-3-4-5-6-7-15-26-21(25)17-11-13-23(14-12-17)20(24)18-9-8-10-19(22)16-18/h8-10,16-17H,2-7,11-15H2,1H3
InChIKey XSRYOJMRGOPNGP-UHFFFAOYSA-N
Molecular Weight 424.379 g/mol
SMILES CCCCCCCCOC(C1CCN(C(=O)C2=CC=CC(=C2)Br)CC1)=O