CID 16217686

3-bromo-5-methylphenylboronic acid

Structural Information

Molecular Formula

C₇H₈BBrO₂

SMILES

B(C1=CC(=CC(=C1)Br)C)(O)O

InChI

InChI=1S/C7H8BBrO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3

InChIKey

KKEPYOBFWSGWLQ-UHFFFAOYSA-N

Compound name

(3-bromo-5-methylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 213.98007 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]+	214.98735	135.3
[M+Na]+	236.96929	138.4
[M+NH4]+	232.01389	140.0
[M+K]+	252.94323	139.4
[M-H]-	212.97279	135.1
[M+Na-2H]-	234.95474	138.3
[M]+	213.97952	134.4
[M]-	213.98062	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe