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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-bromobenzoyl)-, dodecyl ester
SpectraBase Compound ID 1qKleGjaORI
InChI InChI=1S/C25H38BrNO3/c1-2-3-4-5-6-7-8-9-10-11-19-30-25(29)21-15-17-27(18-16-21)24(28)22-13-12-14-23(26)20-22/h12-14,20-21H,2-11,15-19H2,1H3
InChIKey DWBCBEZSKFUIQG-UHFFFAOYSA-N
Mol Weight 480.5 g/mol
Molecular Formula C25H38BrNO3
Exact Mass 479.203507 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ybCfxptI76
Name Isonipecotic acid, N-(3-bromobenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 479.203507085 u
Formula C25H38BrNO3
InChI InChI=1S/C25H38BrNO3/c1-2-3-4-5-6-7-8-9-10-11-19-30-25(29)21-15-17-27(18-16-21)24(28)22-13-12-14-23(26)20-22/h12-14,20-21H,2-11,15-19H2,1H3
InChIKey DWBCBEZSKFUIQG-UHFFFAOYSA-N
Molecular Weight 480.487 g/mol
SMILES CCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=CC(=C2)Br)CC1)=O