CID 55252910

861710-03-4

Structural Information

Molecular Formula

C₇H₄BF₂NO₂

SMILES

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

InChI

InChI=1S/C7H4BF2NO2/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,12-13H

InChIKey

YKYMGFVDWOIHJH-UHFFFAOYSA-N

Compound name

(4-cyano-3,5-difluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 183.03032 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]+	184.03760	130.9
[M+Na]+	206.01954	142.0
[M-H]-	182.02304	130.2
[M+NH4]+	201.06414	148.0
[M+K]+	221.99348	138.9
[M+H-H2O]+	166.02758	118.2
[M+HCOO]-	228.02852	147.2
[M+CH3COO]-	242.04417	190.2
[M+Na-2H]-	204.00499	134.3
[M]+	183.02977	122.9
[M]-	183.03087	122.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe