CID 94996

1,3-bis(4-chlorophenyl)urea

Structural Information

Molecular Formula

C₁₃H₁₀Cl₂N₂O

SMILES

C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)Cl)Cl

InChI

InChI=1S/C13H10Cl2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)

InChIKey

ZNQCSLYENQIUMJ-UHFFFAOYSA-N

Compound name

1,3-bis(4-chlorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 119
Patents: 280.01703 Da
Monoisotopic Mass: 4.3
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]+	281.02431	160.2
[M+Na]+	303.00625	175.1
[M+NH4]+	298.05085	169.3
[M+K]+	318.98019	166.3
[M-H]-	279.00975	165.7
[M+Na-2H]-	300.99170	169.9
[M]+	280.01648	164.5
[M]-	280.01758	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe