CID 44717595

4-(ethylcarbamoyl)-3-fluorobenzeneboronic acid

Structural Information

Molecular Formula
C9H11BFNO3
SMILES
B(C1=CC(=C(C=C1)C(=O)NCC)F)(O)O
InChI
InChI=1S/C9H11BFNO3/c1-2-12-9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKey
PCACUISZWVJQCI-UHFFFAOYSA-N
Compound name
[4-(ethylcarbamoyl)-3-fluorophenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

211.0816 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08888 142.6
[M+Na]+ 234.07082 149.5
[M-H]- 210.07432 142.6
[M+NH4]+ 229.11542 159.9
[M+K]+ 250.04476 147.2
[M+H-H2O]+ 194.07886 136.1
[M+HCOO]- 256.07980 162.7
[M+CH3COO]- 270.09545 185.0
[M+Na-2H]- 232.05627 145.2
[M]+ 211.08105 140.2
[M]- 211.08215 140.2
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