CID 44754739

1218790-76-1

Structural Information

Molecular Formula

C₆H₆BF₂NO₂

SMILES

B(C1=CC(=C(C=C1F)F)N)(O)O

InChI

InChI=1S/C6H6BF2NO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2,11-12H,10H2

InChIKey

OGNIKQBSICENMO-UHFFFAOYSA-N

Compound name

(5-amino-2,4-difluorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 173.04596 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]+	174.05324	132.5
[M+Na]+	196.03518	141.8
[M+NH4]+	191.07978	138.5
[M+K]+	212.00912	138.1
[M-H]-	172.03868	130.6
[M+Na-2H]-	194.02063	136.1
[M]+	173.04541	132.8
[M]-	173.04651	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe