CID 4167003

28718-33-4

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃O

SMILES

C1=CC=C(C=C1)NNC(=O)NC2=CC=C(C=C2)Cl

InChI

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

InChIKey

AGWCZLGCTUBHLR-UHFFFAOYSA-N

Compound name

1-anilino-3-(4-chlorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 261.0669 Da
Monoisotopic Mass: 3.4
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	156.5
[M+Na]+	284.05612	162.9
[M-H]-	260.05962	163.0
[M+NH4]+	279.10072	172.9
[M+K]+	300.03006	157.7
[M+H-H2O]+	244.06416	149.3
[M+HCOO]-	306.06510	179.2
[M+CH3COO]-	320.08075	199.6
[M+Na-2H]-	282.04157	163.8
[M]+	261.06635	155.8
[M]-	261.06745	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe