CID 23005403

1106676-82-7

Structural Information

Molecular Formula

C₆H₄BBrF₂O₂

SMILES

B(C1=CC(=C(C=C1F)Br)F)(O)O

InChI

InChI=1S/C6H4BBrF2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2,11-12H

InChIKey

RWBIJRFCSHAOGQ-UHFFFAOYSA-N

Compound name

(4-bromo-2,5-difluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.94559 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]+	236.95287	138.2
[M+Na]+	258.93481	150.9
[M-H]-	234.93831	140.2
[M+NH4]+	253.97941	158.6
[M+K]+	274.90875	139.2
[M+H-H2O]+	218.94285	137.3
[M+HCOO]-	280.94379	155.3
[M+CH3COO]-	294.95944	183.8
[M+Na-2H]-	256.92026	142.8
[M]+	235.94504	153.1
[M]-	235.94614	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.