CID 44118767

2-amino-4-cyanobenzeneboronic acid hydrochloride

Structural Information

Molecular Formula

C₇H₇BN₂O₂

SMILES

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

InChI

InChI=1S/C7H7BN2O2/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,11-12H,10H2

InChIKey

YNYMSUQBEHPULZ-UHFFFAOYSA-N

Compound name

(2-amino-4-cyanophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 162.06006 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]+	163.067336	135.9
[M+Na]+	185.049278	145.5
[M-H]-	161.052784	136.9
[M+NH4]+	180.093883	153.0
[M+K]+	201.023218	142.8
[M+H-H2O]+	145.057320	124.3
[M+HCOO]-	207.058261	154.2
[M+CH3COO]-	221.073911	188.2
[M+Na-2H]-	183.034726	139.7
[M]+	162.05951142	128.0
[M]-	162.06060858	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe