CID 13224700

5-bromo-2-chloromethyl-1h-benzoimidazole

Structural Information

Molecular Formula

C₈H₆BrClN₂

SMILES

C1=CC2=C(C=C1Br)NC(=N2)CCl

InChI

InChI=1S/C8H6BrClN2/c9-5-1-2-6-7(3-5)12-8(4-10)11-6/h1-3H,4H2,(H,11,12)

InChIKey

OWLMBJLZMJBNQJ-UHFFFAOYSA-N

Compound name

6-bromo-2-(chloromethyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 243.94029 Da
Monoisotopic Mass: 3.1
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]+	244.94757	140.2
[M+Na]+	266.92951	155.9
[M-H]-	242.93301	144.3
[M+NH4]+	261.97411	162.3
[M+K]+	282.90345	142.1
[M+H-H2O]+	226.93755	140.7
[M+HCOO]-	288.93849	156.3
[M+CH3COO]-	302.95414	155.8
[M+Na-2H]-	264.91496	149.1
[M]+	243.93974	161.0
[M]-	243.94084	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe