CID 44717467

3-fluoro-4-(methylcarbamoyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H9BFNO3
SMILES
B(C1=CC(=C(C=C1)C(=O)NC)F)(O)O
InChI
InChI=1S/C8H9BFNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12)
InChIKey
IVSXSBGNMOZTJR-UHFFFAOYSA-N
Compound name
[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

197.06595 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07323 138.0
[M+Na]+ 220.05517 145.3
[M-H]- 196.05867 138.1
[M+NH4]+ 215.09977 155.8
[M+K]+ 236.02911 143.2
[M+H-H2O]+ 180.06321 131.6
[M+HCOO]- 242.06415 158.4
[M+CH3COO]- 256.07980 181.9
[M+Na-2H]- 218.04062 141.1
[M]+ 197.06540 135.2
[M]- 197.06650 135.2
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