CID 56776617

1612184-35-6

Structural Information

Molecular Formula

C₇H₇BClFO₂

SMILES

B(C1=CC(=C(C=C1Cl)C)F)(O)O

InChI

InChI=1S/C7H7BClFO2/c1-4-2-6(9)5(8(11)12)3-7(4)10/h2-3,11-12H,1H3

InChIKey

XFHMSFKHEOXELL-UHFFFAOYSA-N

Compound name

(2-chloro-5-fluoro-4-methylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 188.02116 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]+	189.02844	130.8
[M+Na]+	211.01038	141.2
[M-H]-	187.01388	131.4
[M+NH4]+	206.05498	150.8
[M+K]+	226.98432	137.0
[M+H-H2O]+	171.01842	126.6
[M+HCOO]-	233.01936	146.7
[M+CH3COO]-	247.03501	177.4
[M+Na-2H]-	208.99583	134.6
[M]+	188.02061	130.9
[M]-	188.02171	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe