CID 4341643

3-amino-4-chlorophenylboronic acid

Structural Information

Molecular Formula

C₆H₇BClNO₂

SMILES

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

InChI

InChI=1S/C6H7BClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H,9H2

InChIKey

CSGAGFPHVVBHDF-UHFFFAOYSA-N

Compound name

(3-amino-4-chlorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 171.02583 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]+	172.03311	130.3
[M+Na]+	194.01505	139.2
[M-H]-	170.01855	131.4
[M+NH4]+	189.05965	150.0
[M+K]+	209.98899	135.2
[M+H-H2O]+	154.02309	126.5
[M+HCOO]-	216.02403	147.9
[M+CH3COO]-	230.03968	174.9
[M+Na-2H]-	192.00050	134.8
[M]+	171.02528	128.9
[M]-	171.02638	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe