CID 44119649

3-chloro-4-(cyclopropylcarbamoyl)benzeneboronic acid

Structural Information

Molecular Formula
C10H11BClNO3
SMILES
B(C1=CC(=C(C=C1)C(=O)NC2CC2)Cl)(O)O
InChI
InChI=1S/C10H11BClNO3/c12-9-5-6(11(15)16)1-4-8(9)10(14)13-7-2-3-7/h1,4-5,7,15-16H,2-3H2,(H,13,14)
InChIKey
TUPWHDSMIIRKLY-UHFFFAOYSA-N
Compound name
[3-chloro-4-(cyclopropylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

239.05205 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.05933 141.2
[M+Na]+ 262.04127 150.1
[M-H]- 238.04477 146.4
[M+NH4]+ 257.08587 153.6
[M+K]+ 278.01521 144.9
[M+H-H2O]+ 222.04931 136.3
[M+HCOO]- 284.05025 158.5
[M+CH3COO]- 298.06590 190.7
[M+Na-2H]- 260.02672 144.8
[M]+ 239.05150 143.9
[M]- 239.05260 143.9
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