CID 469199

Chembl36930

Structural Information

Molecular Formula

C₁₄H₁₂ClF₂N₃O

SMILES

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

InChI

InChI=1S/C14H12ClF2N3O/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)

InChIKey

ZFYLUXRULKRIDD-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 311.0637 Da
Monoisotopic Mass: 3.0
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]+	312.07098	166.6
[M+Na]+	334.05292	175.3
[M-H]-	310.05642	169.5
[M+NH4]+	329.09752	180.4
[M+K]+	350.02686	168.8
[M+H-H2O]+	294.06096	156.8
[M+HCOO]-	356.06190	184.5
[M+CH3COO]-	370.07755	207.8
[M+Na-2H]-	332.03837	170.5
[M]+	311.06315	166.1
[M]-	311.06425	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe