CID 124707393

(2-chloro-3-cyanophenyl)boronic acid

Structural Information

Molecular Formula
C7H5BClNO2
SMILES
B(C1=C(C(=CC=C1)C#N)Cl)(O)O
InChI
InChI=1S/C7H5BClNO2/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3,11-12H
InChIKey
NEEMUTRFSOHDIO-UHFFFAOYSA-N
Compound name
(2-chloro-3-cyanophenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

181.0102 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.017476 135.0
[M+Na]+ 203.999418 146.5
[M-H]- 180.002924 136.6
[M+NH4]+ 199.044023 153.0
[M+K]+ 219.973358 141.8
[M+H-H2O]+ 164.007460 124.9
[M+HCOO]- 226.008401 149.1
[M+CH3COO]- 240.024051 187.6
[M+Na-2H]- 201.984866 139.5
[M]+ 181.00965142 130.7
[M]- 181.01074858 130.7
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