CID 23005334

4-chloro-3-(methoxycarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H8BClO4
SMILES
B(C1=CC(=C(C=C1)Cl)C(=O)OC)(O)O
InChI
InChI=1S/C8H8BClO4/c1-14-8(11)6-4-5(9(12)13)2-3-7(6)10/h2-4,12-13H,1H3
InChIKey
YEPWHDGFBVDINZ-UHFFFAOYSA-N
Compound name
(4-chloro-3-methoxycarbonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

214.02042 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.02770 138.0
[M+Na]+ 237.00964 147.0
[M-H]- 213.01314 139.7
[M+NH4]+ 232.05424 156.5
[M+K]+ 252.98358 144.0
[M+H-H2O]+ 197.01768 134.1
[M+HCOO]- 259.01862 154.4
[M+CH3COO]- 273.03427 180.1
[M+Na-2H]- 234.99509 141.4
[M]+ 214.01987 140.8
[M]- 214.02097 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