CID 44119653

2-chloro-4-methoxy-5-(methoxycarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H10BClO5
SMILES
B(C1=CC(=C(C=C1Cl)OC)C(=O)OC)(O)O
InChI
InChI=1S/C9H10BClO5/c1-15-8-4-7(11)6(10(13)14)3-5(8)9(12)16-2/h3-4,13-14H,1-2H3
InChIKey
ZIGSNYKPLGZLDR-UHFFFAOYSA-N
Compound name
(2-chloro-4-methoxy-5-methoxycarbonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

244.03098 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03826 144.3
[M+Na]+ 267.02020 153.6
[M-H]- 243.02370 146.1
[M+NH4]+ 262.06480 161.8
[M+K]+ 282.99414 151.1
[M+H-H2O]+ 227.02824 140.2
[M+HCOO]- 289.02918 160.6
[M+CH3COO]- 303.04483 186.6
[M+Na-2H]- 265.00565 146.6
[M]+ 244.03043 149.3
[M]- 244.03153 149.3
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