CID 16769810

2-[(pyridin-3-ylmethyl)amino]propanoic acid dihydrochloride

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CC(C(=O)O)NCC1=CN=CC=C1

InChI

InChI=1S/C9H12N2O2/c1-7(9(12)13)11-6-8-3-2-4-10-5-8/h2-5,7,11H,6H2,1H3,(H,12,13)

InChIKey

FXUIIMLZBKKHLE-UHFFFAOYSA-N

Compound name

2-(pyridin-3-ylmethylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 180.08987 Da
Monoisotopic Mass: -1.9
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	138.7
[M+Na]+	203.079088	144.5
[M-H]-	179.082594	139.4
[M+NH4]+	198.123693	156.0
[M+K]+	219.053028	142.9
[M+H-H2O]+	163.087130	131.8
[M+HCOO]-	225.088071	160.2
[M+CH3COO]-	239.103721	181.1
[M+Na-2H]-	201.064536	144.3
[M]+	180.08932142	137.4
[M]-	180.09041858	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe