CID 176451492

At48229

Structural Information

Molecular Formula
C6H6BF2NO2
SMILES
B(C1=C(C(=C(C=C1)N)F)F)(O)O
InChI
InChI=1S/C6H6BF2NO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2,11-12H,10H2
InChIKey
BHPNFAFAXXQYAR-UHFFFAOYSA-N
Compound name
(4-amino-2,3-difluorophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.04596 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.