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]+ 374.131756 187.4
[M+Na]+ 396.113698 192.9
[M-H]- 372.117204 191.8
[M+NH4]+ 391.158303 199.3
[M+K]+ 412.087638 180.8
[M+H-H2O]+ 356.121740 181.8
[M+HCOO]- 418.122681 199.1
[M+CH3COO]- 432.138331 205.7
[M+Na-2H]- 394.099146 189.7
[M]+ 373.12393142 183.8
[M]- 373.12502858 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.