CID 2773335

4-bromo-3-fluorobenzeneboronic acid

Structural Information

Molecular Formula

C₆H₅BBrFO₂

SMILES

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

InChI

InChI=1S/C6H5BBrFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H

InChIKey

ACLQPRPXJMWADE-UHFFFAOYSA-N

Compound name

(4-bromo-3-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 212
Patents: 217.955 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]+	218.96228	135.1
[M+Na]+	240.94422	146.9
[M-H]-	216.94772	138.1
[M+NH4]+	235.98882	156.0
[M+K]+	256.91816	135.7
[M+H-H2O]+	200.95226	135.1
[M+HCOO]-	262.95320	153.3
[M+CH3COO]-	276.96885	180.1
[M+Na-2H]-	238.92967	141.1
[M]+	217.95445	150.9
[M]-	217.95555	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe