CID 76641

5466-57-9

Structural Information

Molecular Formula

C₈H₆Cl₂N₂

SMILES

C1=CC=C2C(=C1)NC(=N2)C(Cl)Cl

InChI

InChI=1S/C8H6Cl2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)

InChIKey

XIIOQTJSDMWKQQ-UHFFFAOYSA-N

Compound name

2-(dichloromethyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 199.9908 Da
Monoisotopic Mass: 2.9
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]+	200.99808	136.1
[M+Na]+	222.98002	147.7
[M-H]-	198.98352	136.3
[M+NH4]+	218.02462	156.2
[M+K]+	238.95396	141.4
[M+H-H2O]+	182.98806	130.4
[M+HCOO]-	244.98900	148.0
[M+CH3COO]-	259.00465	149.2
[M+Na-2H]-	220.96547	142.6
[M]+	199.99025	138.4
[M]-	199.99135	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe