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Isonipecotic acid, N-(4-fluorobenzoyl)-, octyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(4-fluorobenzoyl)-, octyl ester
SpectraBase Compound ID DSbJGUBWBG
InChI InChI=1S/C21H30FNO3/c1-2-3-4-5-6-7-16-26-21(25)18-12-14-23(15-13-18)20(24)17-8-10-19(22)11-9-17/h8-11,18H,2-7,12-16H2,1H3
InChIKey NPCBUNSOCDQYQQ-UHFFFAOYSA-N
Mol Weight 363.47 g/mol
Molecular Formula C21H30FNO3
Exact Mass 363.220972 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IQ954XK1jIz
Name Isonipecotic acid, N-(4-fluorobenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 363.220971990 u
Formula C21H30FNO3
InChI InChI=1S/C21H30FNO3/c1-2-3-4-5-6-7-16-26-21(25)18-12-14-23(15-13-18)20(24)17-8-10-19(22)11-9-17/h8-11,18H,2-7,12-16H2,1H3
InChIKey NPCBUNSOCDQYQQ-UHFFFAOYSA-N
Molecular Weight 363.473 g/mol
SMILES C(N1CCC(C(OCCCCCCCC)=O)CC1)(=O)C1=CC=C(C=C1)F