CID 45933628

3-fluoro-4-(methylsulphonyl)benzeneboronic acid

Structural Information

Molecular Formula
C7H8BFO4S
SMILES
B(C1=CC(=C(C=C1)S(=O)(=O)C)F)(O)O
InChI
InChI=1S/C7H8BFO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
InChIKey
RJKFNKNDTBNEST-UHFFFAOYSA-N
Compound name
(3-fluoro-4-methylsulfonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

218.02203 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.02931 138.6
[M+Na]+ 241.01125 147.6
[M-H]- 217.01475 139.1
[M+NH4]+ 236.05585 156.4
[M+K]+ 256.98519 144.6
[M+H-H2O]+ 201.01929 133.0
[M+HCOO]- 263.02023 152.8
[M+CH3COO]- 277.03588 179.2
[M+Na-2H]- 238.99670 141.3
[M]+ 218.02148 139.4
[M]- 218.02258 139.4
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

patents stripe