CID 46739534

3,4-difluoro-5-(methoxycarbonyl)phenylboronic acid

Structural Information

Molecular Formula
C8H7BF2O4
SMILES
B(C1=CC(=C(C(=C1)F)F)C(=O)OC)(O)O
InChI
InChI=1S/C8H7BF2O4/c1-15-8(12)5-2-4(9(13)14)3-6(10)7(5)11/h2-3,13-14H,1H3
InChIKey
WIQXVGIUPPVTHA-UHFFFAOYSA-N
Compound name
(3,4-difluoro-5-methoxycarbonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

216.04054 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.04782 138.1
[M+Na]+ 239.02976 147.3
[M-H]- 215.03326 137.3
[M+NH4]+ 234.07436 155.7
[M+K]+ 255.00370 145.4
[M+H-H2O]+ 199.03780 131.3
[M+HCOO]- 261.03874 156.7
[M+CH3COO]- 275.05439 183.0
[M+Na-2H]- 237.01521 139.9
[M]+ 216.03999 136.8
[M]- 216.04109 136.8
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