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

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Isonipecotic acid, N-(3-bromobenzoyl)-, isohexyl ester
SpectraBase Compound ID 2ifsDKUDbcb
InChI InChI=1S/C19H26BrNO3/c1-14(2)5-4-12-24-19(23)15-8-10-21(11-9-15)18(22)16-6-3-7-17(20)13-16/h3,6-7,13-15H,4-5,8-12H2,1-2H3
InChIKey ONNAFQCKHHGENH-UHFFFAOYSA-N
Mol Weight 396.33 g/mol
Molecular Formula C19H26BrNO3
Exact Mass 395.109607 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LAmXeknnld2
Name Isonipecotic acid, N-(3-bromobenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 395.109606698 u
Formula C19H26BrNO3
InChI InChI=1S/C19H26BrNO3/c1-14(2)5-4-12-24-19(23)15-8-10-21(11-9-15)18(22)16-6-3-7-17(20)13-16/h3,6-7,13-15H,4-5,8-12H2,1-2H3
InChIKey ONNAFQCKHHGENH-UHFFFAOYSA-N
Molecular Weight 396.325 g/mol
SMILES C1=C(C=C(C(N2CCC(C(OCCCC(C)C)=O)CC2)=O)C=C1)Br