CID 44118784

3-chloro-5-(methoxycarbonyl)benzeneboronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
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

literature stripe

Patent stripe

patents stripe