CID 130507320

1803896-95-8

Structural Information

Molecular Formula

C₉H₇BrN₂O₂

SMILES

COC(=O)C1=NC2=C(N1)C=CC=C2Br

InChI

InChI=1S/C9H7BrN2O2/c1-14-9(13)8-11-6-4-2-3-5(10)7(6)12-8/h2-4H,1H3,(H,11,12)

InChIKey

STVVHIRSIWVMFQ-UHFFFAOYSA-N

Compound name

methyl 4-bromo-1H-benzimidazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 253.96909 Da
Monoisotopic Mass: 2.4
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]+	254.97637	148.2
[M+Na]+	276.95831	151.8
[M+NH4]+	272.00291	152.1
[M+K]+	292.93225	153.7
[M-H]-	252.96181	147.0
[M+Na-2H]-	274.94376	150.4
[M]+	253.96854	147.0
[M]-	253.96964	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe