PubChemLite - 4-pyridinecarboxylic acid, 1-[2-[4-(1,3-benzodioxol-4-yl)-1-piperazinyl]-2-oxoethyl]-2-[(1e)-(2,4-dichlorophenyl)methylene]hydrazide (C26H23Cl2N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C3C(=CC=C2)OCO3)C(=O)CN(C(=O)C4=CC=NC=C4)/N=C/C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C26H23Cl2N5O4/c27-20-5-4-19(21(28)14-20)15-30-33(26(35)18-6-8-29-9-7-18)16-24(34)32-12-10-31(11-13-32)22-2-1-3-23-25(22)37-17-36-23/h1-9,14-15H,10-13,16-17H2/b30-15+

InChIKey

IJPMLCQNFYNHQQ-FJEPWZHXSA-N

Compound name

N-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-2-oxoethyl]-N-[(E)-(2,4-dichlorophenyl)methylideneamino]pyridine-4-carboxamide

Related CIDs

2D Structure

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]+	540.12001	226.9
[M+Na]+	562.10195	231.0
[M-H]-	538.10545	238.0
[M+NH4]+	557.14655	228.5
[M+K]+	578.07589	227.6
[M+H-H2O]+	522.10999	213.6
[M+HCOO]-	584.11093	231.7
[M+CH3COO]-	598.12658	232.4
[M+Na-2H]-	560.08740	224.7
[M]+	539.11218	230.5
[M]-	539.11328	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.12001

226.9

[M+Na]+

562.10195

231.0

[M-H]-

538.10545

238.0

[M+NH4]+

557.14655

228.5

[M+K]+

578.07589

227.6

[M+H-H2O]+

522.10999

213.6

[M+HCOO]-

584.11093

231.7

[M+CH3COO]-

598.12658

232.4

[M+Na-2H]-

560.08740

224.7

[M]+

539.11218

230.5

[M]-

539.11328

230.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-pyridinecarboxylic acid, 1-[2-[4-(1,3-benzodioxol-4-yl)-1-piperazinyl]-2-oxoethyl]-2-[(1e)-(2,4-dichlorophenyl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe