CID 3049467

3-pyridinecarboxylic acid, 2-(methylamino)ethyl ester, dihydrochloride

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CNCCOC(=O)C1=CN=CC=C1

InChI

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

InChIKey

GVWYBSRMNISZCL-UHFFFAOYSA-N

Compound name

2-(methylamino)ethyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 180.08987 Da
Monoisotopic Mass: 0.5
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	138.0
[M+Na]+	203.079088	144.5
[M-H]-	179.082594	140.1
[M+NH4]+	198.123693	156.2
[M+K]+	219.053028	143.3
[M+H-H2O]+	163.087130	130.7
[M+HCOO]-	225.088071	162.0
[M+CH3COO]-	239.103721	182.1
[M+Na-2H]-	201.064536	145.4
[M]+	180.08932142	139.1
[M]-	180.09041858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe