CID 44754739

5-amino-2,4-difluorophenylboronic acid hydrochloride

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: 53
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	129.4
[M+Na]+	196.03518	138.6
[M-H]-	172.03868	128.3
[M+NH4]+	191.07978	148.3
[M+K]+	212.00912	135.7
[M+H-H2O]+	156.04322	122.8
[M+HCOO]-	218.04416	149.4
[M+CH3COO]-	232.05981	177.7
[M+Na-2H]-	194.02063	132.5
[M]+	173.04541	124.1
[M]-	173.04651	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe