CID 44717206

3-fluoro-5-(methoxycarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H8BFO4
SMILES
B(C1=CC(=CC(=C1)F)C(=O)OC)(O)O
InChI
InChI=1S/C8H8BFO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,1H3
InChIKey
VKHJVASTGLPBBL-UHFFFAOYSA-N
Compound name
(3-fluoro-5-methoxycarbonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

198.04997 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05725 136.2
[M+Na]+ 221.03919 144.4
[M-H]- 197.04269 136.5
[M+NH4]+ 216.08379 154.4
[M+K]+ 237.01313 143.0
[M+H-H2O]+ 181.04723 130.2
[M+HCOO]- 243.04817 156.0
[M+CH3COO]- 257.06382 179.0
[M+Na-2H]- 219.02464 139.3
[M]+ 198.04942 135.7
[M]- 198.05052 135.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe