CID 3058614

3-pyridinecarboxylic acid, 2-((4-methoxyphenyl)amino)-, 3-(dimethylamino)propyl ester, monohydrochloride

Structural Information

Molecular Formula

C₁₈H₂₃N₃O₃

SMILES

CN(C)CCCOC(=O)C1=C(N=CC=C1)NC2=CC=C(C=C2)OC

InChI

InChI=1S/C18H23N3O3/c1-21(2)12-5-13-24-18(22)16-6-4-11-19-17(16)20-14-7-9-15(23-3)10-8-14/h4,6-11H,5,12-13H2,1-3H3,(H,19,20)

InChIKey

GHHBVSSPXUVALK-UHFFFAOYSA-N

Compound name

3-(dimethylamino)propyl 2-(4-methoxyanilino)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.17395 Da
Monoisotopic Mass: 3.5
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]+	330.181226	179.0
[M+Na]+	352.163168	183.7
[M-H]-	328.166674	185.2
[M+NH4]+	347.207773	191.2
[M+K]+	368.137108	181.8
[M+H-H2O]+	312.171210	168.7
[M+HCOO]-	374.172151	203.0
[M+CH3COO]-	388.187801	217.8
[M+Na-2H]-	350.148616	182.5
[M]+	329.17340142	183.3
[M]-	329.17449858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.