CID 64982737

4-amino-3-(pyridin-4-yl)butanoic acid dihydrochloride

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

C1=CN=CC=C1C(CC(=O)O)CN

InChI

InChI=1S/C9H12N2O2/c10-6-8(5-9(12)13)7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)

InChIKey

FAHJINDDPKCKIR-UHFFFAOYSA-N

Compound name

4-amino-3-pyridin-4-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.08987 Da
Monoisotopic Mass: -2.8
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]+	181.097146	139.2
[M+Na]+	203.079088	145.0
[M-H]-	179.082594	139.4
[M+NH4]+	198.123693	156.2
[M+K]+	219.053028	143.0
[M+H-H2O]+	163.087130	132.3
[M+HCOO]-	225.088071	160.0
[M+CH3COO]-	239.103721	180.5
[M+Na-2H]-	201.064536	143.7
[M]+	180.08932142	136.8
[M]-	180.09041858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.