CID 44717542

3-(dimethylcarbamoyl)-4-fluorobenzeneboronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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

No literature data available for this compound.

Patent stripe

patents stripe