CID 16217686

849062-36-8

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: 87
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	135.9
[M+Na]+	236.96929	147.4
[M-H]-	212.97279	140.1
[M+NH4]+	232.01389	157.2
[M+K]+	252.94323	136.4
[M+H-H2O]+	196.97733	136.7
[M+HCOO]-	258.97827	154.8
[M+CH3COO]-	272.99392	180.4
[M+Na-2H]-	234.95474	142.1
[M]+	213.97952	153.2
[M]-	213.98062	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe