CID 6444454

3-pyridineacrylic acid, 2-(4-(p-methoxyphenyl)-1-piperazinyl)ethyl ester

Structural Information

Molecular Formula

C₂₁H₂₅N₃O₃

SMILES

COC1=CC=C(C=C1)N2CCN(CC2)CCOC(=O)/C=C/C3=CN=CC=C3

InChI

InChI=1S/C21H25N3O3/c1-26-20-7-5-19(6-8-20)24-13-11-23(12-14-24)15-16-27-21(25)9-4-18-3-2-10-22-17-18/h2-10,17H,11-16H2,1H3/b9-4+

InChIKey

GLFWZGIFACHXKU-RUDMXATFSA-N

Compound name

2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl (E)-3-pyridin-3-ylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.1896 Da
Monoisotopic Mass: 2.7
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]+	368.196876	190.6
[M+Na]+	390.178818	194.1
[M-H]-	366.182324	194.5
[M+NH4]+	385.223423	197.6
[M+K]+	406.152758	188.8
[M+H-H2O]+	350.186860	177.9
[M+HCOO]-	412.187801	205.3
[M+CH3COO]-	426.203451	214.3
[M+Na-2H]-	388.164266	191.8
[M]+	367.18905142	189.1
[M]-	367.19014858	189.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.