CID 3017406

Azj07889f3

Structural Information

Molecular Formula

C₁₃H₉Cl₃N₂O₂

SMILES

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

InChI

InChI=1S/C13H9Cl3N2O2/c14-9-3-1-7(5-11(9)16)17-13(20)18-8-2-4-10(15)12(19)6-8/h1-6,19H,(H2,17,18,20)

InChIKey

ZITBIMLBMFACEN-UHFFFAOYSA-N

Compound name

1-(4-chloro-3-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 329.97296 Da
Monoisotopic Mass: 5.0
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]+	330.98024	168.1
[M+Na]+	352.96218	177.8
[M-H]-	328.96568	172.4
[M+NH4]+	348.00678	182.7
[M+K]+	368.93612	170.7
[M+H-H2O]+	312.97022	163.7
[M+HCOO]-	374.97116	178.0
[M+CH3COO]-	388.98681	207.1
[M+Na-2H]-	350.94763	170.5
[M]+	329.97241	170.7
[M]-	329.97351	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe