CID 44717474

4-(dimethylcarbamoyl)-3-fluorobenzeneboronic acid

Structural Information

Molecular Formula
C9H11BFNO3
SMILES
B(C1=CC(=C(C=C1)C(=O)N(C)C)F)(O)O
InChI
InChI=1S/C9H11BFNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
InChIKey
KEZPQOGKDGNRHH-UHFFFAOYSA-N
Compound name
[4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

211.0816 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08888 142.0
[M+Na]+ 234.07082 149.1
[M-H]- 210.07432 143.5
[M+NH4]+ 229.11542 160.0
[M+K]+ 250.04476 148.3
[M+H-H2O]+ 194.07886 135.4
[M+HCOO]- 256.07980 162.7
[M+CH3COO]- 270.09545 188.4
[M+Na-2H]- 232.05627 144.0
[M]+ 211.08105 140.9
[M]- 211.08215 140.9
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