CID 9975463

4-cfobp

Structural Information

Molecular Formula
C21H18ClFNO
SMILES
C1=CC(=CC=C1C2=CC=[N+](C=C2)CCCC(=O)C3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1
InChIKey
KAPIKUHBALFONG-UHFFFAOYSA-N
Compound name
4-[4-(4-chlorophenyl)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

98
Patents

354.1061 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11338 186.3
[M+Na]+ 377.09532 194.1
[M-H]- 353.09882 192.9
[M+NH4]+ 372.13992 197.8
[M+K]+ 393.06926 180.7
[M+H-H2O]+ 337.10336 178.2
[M+HCOO]- 399.10430 201.3
[M+CH3COO]- 413.11995 206.6
[M+Na-2H]- 375.08077 190.3
[M]+ 354.10555 186.8
[M]- 354.10665 186.8
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.