CID 46738932

1008415-02-8

Structural Information

Molecular Formula

C₇H₅BClNO₂

SMILES

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

InChI

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

InChIKey

QCJTUOIMDNJEHR-UHFFFAOYSA-N

Compound name

(3-chloro-4-cyanophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
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]+	182.01748	131.6
[M+Na]+	203.99942	144.0
[M+NH4]+	199.04402	136.4
[M+K]+	219.97336	135.7
[M-H]-	180.00292	125.5
[M+Na-2H]-	201.98487	135.3
[M]+	181.00965	131.0
[M]-	181.01075	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe