CID 57179785

Methyl 6-[(methylamino)methyl]pyridine-3-carboxylate dihydrochloride

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CNCC1=NC=C(C=C1)C(=O)OC

InChI

InChI=1S/C9H12N2O2/c1-10-6-8-4-3-7(5-11-8)9(12)13-2/h3-5,10H,6H2,1-2H3

InChIKey

PKYCRULWUHRDJV-UHFFFAOYSA-N

Compound name

methyl 6-(methylaminomethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 180.08987 Da
Monoisotopic Mass: 0.1
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	137.8
[M+Na]+	203.079088	145.3
[M-H]-	179.082594	140.3
[M+NH4]+	198.123693	156.3
[M+K]+	219.053028	144.1
[M+H-H2O]+	163.087130	130.8
[M+HCOO]-	225.088071	161.8
[M+CH3COO]-	239.103721	183.2
[M+Na-2H]-	201.064536	144.4
[M]+	180.08932142	139.3
[M]-	180.09041858	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe