CID 91686273

1360954-62-6

Structural Information

Molecular Formula

C₈H₇BrN₂O

SMILES

COC1=CC2=C(C(=C1)Br)N=CN2

InChI

InChI=1S/C8H7BrN2O/c1-12-5-2-6(9)8-7(3-5)10-4-11-8/h2-4H,1H3,(H,10,11)

InChIKey

AAESOAJUKHUHAR-UHFFFAOYSA-N

Compound name

4-bromo-6-methoxy-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 225.97418 Da
Monoisotopic Mass: 2.1
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]+	226.981456	137.7
[M+Na]+	248.963398	152.4
[M-H]-	224.966904	142.2
[M+NH4]+	244.008003	159.7
[M+K]+	264.937338	140.9
[M+H-H2O]+	208.971440	137.8
[M+HCOO]-	270.972381	158.6
[M+CH3COO]-	284.988031	153.6
[M+Na-2H]-	246.948846	147.0
[M]+	225.97363142	158.2
[M]-	225.97472858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe