CID 44118787

3-chloro-5-(dimethylcarbamoyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H11BClNO3
SMILES
B(C1=CC(=CC(=C1)Cl)C(=O)N(C)C)(O)O
InChI
InChI=1S/C9H11BClNO3/c1-12(2)9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,1-2H3
InChIKey
CBWMBTZDVFPIKS-UHFFFAOYSA-N
Compound name
[3-chloro-5-(dimethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

227.05205 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.05933 144.4
[M+Na]+ 250.04127 152.4
[M-H]- 226.04477 147.3
[M+NH4]+ 245.08587 162.8
[M+K]+ 266.01521 149.9
[M+H-H2O]+ 210.04931 139.9
[M+HCOO]- 272.05025 161.8
[M+CH3COO]- 286.06590 189.5
[M+Na-2H]- 248.02672 146.7
[M]+ 227.05150 146.7
[M]- 227.05260 146.7
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