PubChemLite - Chembl362817 (C25H22Cl2N6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C25H22Cl2N6O4/c26-20-2-1-19(23(27)15-20)16-29-32(25(35)18-7-9-28-10-8-18)17-24(34)31-13-11-30(12-14-31)21-3-5-22(6-4-21)33(36)37/h1-10,15-16H,11-14,17H2/b29-16+

InChIKey

JBMBHIWKHHXSAZ-MUFRIFMGSA-N

Compound name

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]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]+	541.11528	222.6
[M+Na]+	563.09722	223.6
[M-H]-	539.10072	231.0
[M+NH4]+	558.14182	222.8
[M+K]+	579.07116	214.3
[M+H-H2O]+	523.10526	213.1
[M+HCOO]-	585.10620	231.1
[M+CH3COO]-	599.12185	245.3
[M+Na-2H]-	561.08267	224.3
[M]+	540.10745	222.2
[M]-	540.10855	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.11528

222.6

[M+Na]+

563.09722

223.6

[M-H]-

539.10072

231.0

[M+NH4]+

558.14182

222.8

[M+K]+

579.07116

214.3

[M+H-H2O]+

523.10526

213.1

[M+HCOO]-

585.10620

231.1

[M+CH3COO]-

599.12185

245.3

[M+Na-2H]-

561.08267

224.3

[M]+

540.10745

222.2

[M]-

540.10855

222.2

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

Chembl362817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe