CID 9859497

132144-02-6

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₂

SMILES

CN1CCN(CC1)C2=NC=C(C=C2)C(=O)OC

InChI

InChI=1S/C12H17N3O2/c1-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17-2/h3-4,9H,5-8H2,1-2H3

InChIKey

UQVXHYAVALLCBQ-UHFFFAOYSA-N

Compound name

methyl 6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 235.13208 Da
Monoisotopic Mass: 1.0
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]+	236.13936	154.9
[M+Na]+	258.12130	161.2
[M-H]-	234.12480	156.9
[M+NH4]+	253.16590	168.3
[M+K]+	274.09524	158.7
[M+H-H2O]+	218.12934	145.3
[M+HCOO]-	280.13028	171.2
[M+CH3COO]-	294.14593	191.0
[M+Na-2H]-	256.10675	158.4
[M]+	235.13153	152.7
[M]-	235.13263	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe