CID 46738679

1-methyl-1h-benzoimidazole-6-boronic acid

Structural Information

Molecular Formula

C₈H₉BN₂O₂

SMILES

B(C1=CC2=C(C=C1)N=CN2C)(O)O

InChI

InChI=1S/C8H9BN2O2/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h2-5,12-13H,1H3

InChIKey

AOOJQSARVKLHLF-UHFFFAOYSA-N

Compound name

(3-methylbenzimidazol-5-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 176.07571 Da
Monoisotopic Mass: None
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]+	177.082986	133.5
[M+Na]+	199.064928	144.0
[M-H]-	175.068434	133.8
[M+NH4]+	194.109533	153.0
[M+K]+	215.038868	140.9
[M+H-H2O]+	159.072970	127.3
[M+HCOO]-	221.073911	154.1
[M+CH3COO]-	235.089561	175.3
[M+Na-2H]-	197.050376	140.0
[M]+	176.07516142	134.7
[M]-	176.07625858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe