CID 6444449

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

Structural Information

Molecular Formula

C₂₀H₂₂ClN₃O₂

SMILES

C1CN(CCN1CCOC(=O)/C=C/C2=CN=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H22ClN3O2/c21-18-4-6-19(7-5-18)24-12-10-23(11-13-24)14-15-26-20(25)8-3-17-2-1-9-22-16-17/h1-9,16H,10-15H2/b8-3+

InChIKey

JZVACUYKVZUWHJ-FPYGCLRLSA-N

Compound name

2-[4-(4-chlorophenyl)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: 371.14005 Da
Monoisotopic Mass: 3.4
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]+	372.147326	188.9
[M+Na]+	394.129268	193.7
[M-H]-	370.132774	192.6
[M+NH4]+	389.173873	196.7
[M+K]+	410.103208	186.6
[M+H-H2O]+	354.137310	176.8
[M+HCOO]-	416.138251	199.1
[M+CH3COO]-	430.153901	212.9
[M+Na-2H]-	392.114716	190.1
[M]+	371.13950142	187.9
[M]-	371.14059858	187.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.