CID 56737623

1646614-31-4

Structural Information

Molecular Formula

C₆H₄BCl₂FO₂

SMILES

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

InChI

InChI=1S/C6H4BCl2FO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H

InChIKey

OKZYLWQCOUTIMV-UHFFFAOYSA-N

Compound name

(3,5-dichloro-4-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 207.96654 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]+	208.973816	130.5
[M+Na]+	230.955758	141.7
[M-H]-	206.959264	130.6
[M+NH4]+	226.000363	150.1
[M+K]+	246.929698	136.3
[M+H-H2O]+	190.963800	127.4
[M+HCOO]-	252.964741	141.8
[M+CH3COO]-	266.980391	179.3
[M+Na-2H]-	228.941206	134.3
[M]+	207.96599142	131.4
[M]-	207.96708858	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe