CID 59329

Isonipecotic acid, 1-(2-(p-fluorobenzoyl)ethyl)-4-phenyl-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C23H26FNO3
SMILES
CCOC(=O)C1(CCN(CC1)CCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=C3
InChI
InChI=1S/C23H26FNO3/c1-2-28-22(27)23(19-6-4-3-5-7-19)13-16-25(17-14-23)15-12-21(26)18-8-10-20(24)11-9-18/h3-11H,2,12-17H2,1H3
InChIKey
GBOXTRXXNRKFJY-UHFFFAOYSA-N
Compound name
ethyl 1-[3-(4-fluorophenyl)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.18967 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19695 194.1
[M+Na]+ 406.17889 197.6
[M-H]- 382.18239 199.6
[M+NH4]+ 401.22349 205.2
[M+K]+ 422.15283 193.0
[M+H-H2O]+ 366.18693 182.7
[M+HCOO]- 428.18787 208.9
[M+CH3COO]- 442.20352 218.4
[M+Na-2H]- 404.16434 193.4
[M]+ 383.18912 191.2
[M]- 383.19022 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.