CID 44119355

3-amino-5-cyanobenzeneboronic acid hydrochloride

Structural Information

Molecular Formula

C₇H₇BN₂O₂

SMILES

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

InChI

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

InChIKey

QMVJJNXUBHSBIS-UHFFFAOYSA-N

Compound name

(3-amino-5-cyanophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
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]+	163.06734	135.9
[M+Na]+	185.04928	145.5
[M-H]-	161.05278	136.9
[M+NH4]+	180.09388	153.0
[M+K]+	201.02322	142.8
[M+H-H2O]+	145.05732	124.3
[M+HCOO]-	207.05826	154.2
[M+CH3COO]-	221.07391	188.2
[M+Na-2H]-	183.03473	139.7
[M]+	162.05951	128.0
[M]-	162.06061	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe