CID 16217158

3-chloro-2-fluorophenylboronic acid

Structural Information

Molecular Formula

C₆H₅BClFO₂

SMILES

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

InChI

InChI=1S/C6H5BClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H

InChIKey

SUYRGLRWMPEARP-UHFFFAOYSA-N

Compound name

(3-chloro-2-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 815
Patents: 174.00551 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]+	175.012786	126.7
[M+Na]+	196.994728	136.6
[M-H]-	172.998234	127.1
[M+NH4]+	192.039333	146.9
[M+K]+	212.968668	132.6
[M+H-H2O]+	157.002770	122.4
[M+HCOO]-	219.003711	143.0
[M+CH3COO]-	233.019361	173.2
[M+Na-2H]-	194.980176	131.7
[M]+	174.00496142	126.0
[M]-	174.00605858	126.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe