CID 2763279

2-chloro-5-cyanophenylboronic acid

Structural Information

Molecular Formula

C₇H₅BClNO₂

SMILES

B(C1=C(C=CC(=C1)C#N)Cl)(O)O

InChI

InChI=1S/C7H5BClNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H

InChIKey

YNZXUVCJPQNYHR-UHFFFAOYSA-N

Compound name

(2-chloro-5-cyanophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 156
Patents: 181.0102 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe