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: 100
Patents: 354.1061 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	355.113376	186.3
[M+Na]+	377.095318	194.1
[M-H]-	353.098824	192.9
[M+NH4]+	372.139923	197.8
[M+K]+	393.069258	180.7
[M+H-H2O]+	337.103360	178.2
[M+HCOO]-	399.104301	201.3
[M+CH3COO]-	413.119951	206.6
[M+Na-2H]-	375.080766	190.3
[M]+	354.10555142	186.8
[M]-	354.10664858	186.8

Literature stripe

literature stripe

Patent stripe

patents stripe