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Isonipecotic acid, N-(2-methoxybenzoyl)-, heptyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-methoxybenzoyl)-, heptyl ester
SpectraBase Compound ID E69G8Gy3cNw
InChI InChI=1S/C21H31NO4/c1-3-4-5-6-9-16-26-21(24)17-12-14-22(15-13-17)20(23)18-10-7-8-11-19(18)25-2/h7-8,10-11,17H,3-6,9,12-16H2,1-2H3
InChIKey JOPBNFMBFFDAPF-UHFFFAOYSA-N
Mol Weight 361.48 g/mol
Molecular Formula C21H31NO4
Exact Mass 361.225308 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Lh44awVXzJA
Name Isonipecotic acid, N-(2-methoxybenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 361.225308478 u
Formula C21H31NO4
InChI InChI=1S/C21H31NO4/c1-3-4-5-6-9-16-26-21(24)17-12-14-22(15-13-17)20(23)18-10-7-8-11-19(18)25-2/h7-8,10-11,17H,3-6,9,12-16H2,1-2H3
InChIKey JOPBNFMBFFDAPF-UHFFFAOYSA-N
Molecular Weight 361.482 g/mol
SMILES CCCCCCCOC(C1CCN(C(C2=C(C=CC=C2)OC)=O)CC1)=O