CID 790715

35466-46-7

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃O

SMILES

CC1=CC(=NC=C1)NC(=O)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClN3O/c1-9-6-7-15-12(8-9)17-13(18)16-11-4-2-10(14)3-5-11/h2-8H,1H3,(H2,15,16,17,18)

InChIKey

WJORTIGRXLLSST-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-(4-methyl-2-pyridinyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 261.0669 Da
Monoisotopic Mass: 2.7
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]+	262.074176	157.3
[M+Na]+	284.056118	165.4
[M-H]-	260.059624	162.9
[M+NH4]+	279.100723	173.0
[M+K]+	300.030058	160.1
[M+H-H2O]+	244.064160	149.6
[M+HCOO]-	306.065101	177.6
[M+CH3COO]-	320.080751	198.3
[M+Na-2H]-	282.041566	163.6
[M]+	261.06635142	158.1
[M]-	261.06744858	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe