CID 3061786

Brn 5562340

Structural Information

Molecular Formula

C₁₃H₈Cl₂N₂O

SMILES

C1=CC=C(C(=C1)N2C3=C(C=CC(=C3)Cl)NC2=O)Cl

InChI

InChI=1S/C13H8Cl2N2O/c14-8-5-6-10-12(7-8)17(13(18)16-10)11-4-2-1-3-9(11)15/h1-7H,(H,16,18)

InChIKey

VJGRBHHOJDVXGT-UHFFFAOYSA-N

Compound name

5-chloro-3-(2-chlorophenyl)-1H-benzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 278.00137 Da
Monoisotopic Mass: 3.6
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]+	279.008646	156.7
[M+Na]+	300.990588	170.6
[M-H]-	276.994094	160.8
[M+NH4]+	296.035193	174.1
[M+K]+	316.964528	162.3
[M+H-H2O]+	260.998630	149.7
[M+HCOO]-	322.999571	169.6
[M+CH3COO]-	337.015221	169.5
[M+Na-2H]-	298.976036	161.6
[M]+	278.00082142	161.1
[M]-	278.00191858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe