CID 3676263

53101-97-6

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃O

SMILES

C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C13H12ClN3O/c14-11-3-5-12(6-4-11)17-13(18)16-9-10-2-1-7-15-8-10/h1-8H,9H2,(H2,16,17,18)

InChIKey

YFYMHQPNOSTLFF-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-(pyridin-3-ylmethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 261.0669 Da
Monoisotopic Mass: 2.0
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]+	262.07418	156.8
[M+Na]+	284.05612	163.9
[M-H]-	260.05962	161.9
[M+NH4]+	279.10072	172.1
[M+K]+	300.03006	158.6
[M+H-H2O]+	244.06416	148.8
[M+HCOO]-	306.06510	177.1
[M+CH3COO]-	320.08075	197.1
[M+Na-2H]-	282.04157	163.9
[M]+	261.06635	157.2
[M]-	261.06745	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe