CID 122196599

Chembl3638311

Structural Information

Molecular Formula

C₂₁H₁₉ClFNO

SMILES

C1=CN(C=CC1C2=CC=C(C=C2)Cl)CCCC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H19ClFNO/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/h3-12,14-15,17H,1-2,13H2

InChIKey

DSJNJIDZTWNZND-UHFFFAOYSA-N

Compound name

4-[4-(4-chlorophenyl)-4H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.11392 Da
Monoisotopic Mass: 5.2
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]+	356.121196	183.3
[M+Na]+	378.103138	190.6
[M-H]-	354.106644	189.4
[M+NH4]+	373.147743	195.1
[M+K]+	394.077078	182.7
[M+H-H2O]+	338.111180	172.5
[M+HCOO]-	400.112121	197.4
[M+CH3COO]-	414.127771	192.8
[M+Na-2H]-	376.088586	184.4
[M]+	355.11337142	183.6
[M]-	355.11446858	183.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.