CID 101650295

Chembl3544514

Structural Information

Molecular Formula
C21H21ClFNO2
SMILES
C1C[N+](CC=C1C2=CC=C(C=C2)Cl)(CCCC(=O)C3=CC=C(C=C3)F)[O-]
InChI
InChI=1S/C21H21ClFNO2/c22-19-7-3-16(4-8-19)17-11-14-24(26,15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2
InChIKey
PYOCZQLGNLJDON-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.12448 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13176 187.4
[M+Na]+ 396.11370 192.9
[M-H]- 372.11720 191.8
[M+NH4]+ 391.15830 199.3
[M+K]+ 412.08764 180.8
[M+H-H2O]+ 356.12174 181.8
[M+HCOO]- 418.12268 199.1
[M+CH3COO]- 432.13833 205.7
[M+Na-2H]- 394.09915 189.7
[M]+ 373.12393 183.8
[M]- 373.12503 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.