CID 2783130

4-cyano-3-fluorophenylboronic acid

Structural Information

Molecular Formula

C₇H₅BFNO₂

SMILES

B(C1=CC(=C(C=C1)C#N)F)(O)O

InChI

InChI=1S/C7H5BFNO2/c9-7-3-6(8(11)12)2-1-5(7)4-10/h1-3,11-12H

InChIKey

DECWLXUOZUMPBF-UHFFFAOYSA-N

Compound name

(4-cyano-3-fluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 918
Patents: 165.03973 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]+	166.04701	132.5
[M+Na]+	188.02895	143.5
[M+NH4]+	183.07355	136.2
[M+K]+	204.00289	135.6
[M-H]-	164.03245	124.6
[M+Na-2H]-	186.01440	135.1
[M]+	165.03918	130.8
[M]-	165.04028	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe