CID 14230776

76963-44-5

Structural Information

Molecular Formula

C₁₂H₉ClFN₃O

SMILES

C1=CC(=CC(=C1)F)NC(=O)NC2=CC(=NC=C2)Cl

InChI

InChI=1S/C12H9ClFN3O/c13-11-7-10(4-5-15-11)17-12(18)16-9-3-1-2-8(14)6-9/h1-7H,(H2,15,16,17,18)

InChIKey

CBUADMXRPOWERQ-UHFFFAOYSA-N

Compound name

1-(2-chloropyridin-4-yl)-3-(3-fluorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 265.0418 Da
Monoisotopic Mass: 2.5
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]+	266.04908	154.8
[M+Na]+	288.03102	163.4
[M-H]-	264.03452	159.1
[M+NH4]+	283.07562	170.3
[M+K]+	304.00496	157.8
[M+H-H2O]+	248.03906	146.2
[M+HCOO]-	310.04000	174.4
[M+CH3COO]-	324.05565	197.9
[M+Na-2H]-	286.01647	161.1
[M]+	265.04125	154.2
[M]-	265.04235	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe