CID 23005370

3-chloro-4-(ethoxycarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H10BClO4
SMILES
B(C1=CC(=C(C=C1)C(=O)OCC)Cl)(O)O
InChI
InChI=1S/C9H10BClO4/c1-2-15-9(12)7-4-3-6(10(13)14)5-8(7)11/h3-5,13-14H,2H2,1H3
InChIKey
TXLCHOOKBILYOH-UHFFFAOYSA-N
Compound name
(3-chloro-4-ethoxycarbonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

228.03607 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04335 142.7
[M+Na]+ 251.02529 151.3
[M-H]- 227.02879 144.2
[M+NH4]+ 246.06989 160.7
[M+K]+ 266.99923 148.1
[M+H-H2O]+ 211.03333 138.6
[M+HCOO]- 273.03427 158.8
[M+CH3COO]- 287.04992 183.1
[M+Na-2H]- 249.01074 145.6
[M]+ 228.03552 145.9
[M]- 228.03662 145.9
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