CID 46739089

5-carbamoyl-2-chlorophenylboronic acid

Structural Information

Molecular Formula
C7H7BClNO3
SMILES
B(C1=C(C=CC(=C1)C(=O)N)Cl)(O)O
InChI
InChI=1S/C7H7BClNO3/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H2,10,11)
InChIKey
NXJCQEROEZKOJW-UHFFFAOYSA-N
Compound name
(5-carbamoyl-2-chlorophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

199.02075 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.02803 136.3
[M+Na]+ 222.00997 144.8
[M-H]- 198.01347 137.5
[M+NH4]+ 217.05457 154.7
[M+K]+ 237.98391 141.1
[M+H-H2O]+ 182.01801 132.3
[M+HCOO]- 244.01895 153.1
[M+CH3COO]- 258.03460 180.2
[M+Na-2H]- 219.99542 139.2
[M]+ 199.02020 135.5
[M]- 199.02130 135.5
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