CID 44717604

5-(ethoxycarbonyl)-2-fluorobenzeneboronic acid

Structural Information

Molecular Formula
C9H10BFO4
SMILES
B(C1=C(C=CC(=C1)C(=O)OCC)F)(O)O
InChI
InChI=1S/C9H10BFO4/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,13-14H,2H2,1H3
InChIKey
QXIIYFKTSGJTNE-UHFFFAOYSA-N
Compound name
(5-ethoxycarbonyl-2-fluorophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

212.06561 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.072886 141.0
[M+Na]+ 235.054828 148.7
[M-H]- 211.058334 141.0
[M+NH4]+ 230.099433 158.5
[M+K]+ 251.028768 147.0
[M+H-H2O]+ 195.062870 134.7
[M+HCOO]- 257.063811 160.3
[M+CH3COO]- 271.079461 182.0
[M+Na-2H]- 233.040276 143.4
[M]+ 212.06506142 140.8
[M]- 212.06615858 140.8
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