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

41
Patents

212.06561 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07289 141.0
[M+Na]+ 235.05483 148.7
[M-H]- 211.05833 141.0
[M+NH4]+ 230.09943 158.5
[M+K]+ 251.02877 147.0
[M+H-H2O]+ 195.06287 134.7
[M+HCOO]- 257.06381 160.3
[M+CH3COO]- 271.07946 182.0
[M+Na-2H]- 233.04028 143.4
[M]+ 212.06506 140.8
[M]- 212.06616 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