CID 44119644

3-chloro-4-(n-isopropylcarbamoyl)benzeneboronic acid

Structural Information

Molecular Formula
C10H13BClNO3
SMILES
B(C1=CC(=C(C=C1)C(=O)NC(C)C)Cl)(O)O
InChI
InChI=1S/C10H13BClNO3/c1-6(2)13-10(14)8-4-3-7(11(15)16)5-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
InChIKey
PYRWTKHEGQSOAR-UHFFFAOYSA-N
Compound name
[3-chloro-4-(propan-2-ylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

241.0677 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07498 149.7
[M+Na]+ 264.05692 156.7
[M-H]- 240.06042 151.0
[M+NH4]+ 259.10152 166.7
[M+K]+ 280.03086 153.2
[M+H-H2O]+ 224.06496 145.2
[M+HCOO]- 286.06590 165.2
[M+CH3COO]- 300.08155 190.1
[M+Na-2H]- 262.04237 150.9
[M]+ 241.06715 150.4
[M]- 241.06825 150.4
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