CID 22062887

3-amino-3-(pyridin-4-yl)propanoic acid

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C8H10N2O2/c9-7(5-8(11)12)6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)

InChIKey

HELGKMIKUOPFTO-UHFFFAOYSA-N

Compound name

3-amino-3-pyridin-4-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 166.07423 Da
Monoisotopic Mass: -3.0
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]+	167.08151	134.6
[M+Na]+	189.06345	140.9
[M-H]-	165.06695	135.0
[M+NH4]+	184.10805	152.2
[M+K]+	205.03739	139.1
[M+H-H2O]+	149.07149	128.0
[M+HCOO]-	211.07243	155.8
[M+CH3COO]-	225.08808	177.4
[M+Na-2H]-	187.04890	139.7
[M]+	166.07368	131.9
[M]-	166.07478	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe