PubChemLite - Chembl180662 (C25H24ClN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=CC=CC=C4Cl

InChI

InChI=1S/C25H24ClN5O2/c26-23-9-5-4-6-21(23)18-28-31(25(33)20-10-12-27-13-11-20)19-24(32)30-16-14-29(15-17-30)22-7-2-1-3-8-22/h1-13,18H,14-17,19H2/b28-18+

InChIKey

YJWTUFYVZFOAJE-MTDXEUNCSA-N

Compound name

N-[(E)-(2-chlorophenyl)methylideneamino]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]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]+	462.16915	209.5
[M+Na]+	484.15109	211.9
[M-H]-	460.15459	218.5
[M+NH4]+	479.19569	213.2
[M+K]+	500.12503	205.5
[M+H-H2O]+	444.15913	194.9
[M+HCOO]-	506.16007	222.3
[M+CH3COO]-	520.17572	215.5
[M+Na-2H]-	482.13654	210.9
[M]+	461.16132	208.1
[M]-	461.16242	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.16915

209.5

[M+Na]+

484.15109

211.9

[M-H]-

460.15459

218.5

[M+NH4]+

479.19569

213.2

[M+K]+

500.12503

205.5

[M+H-H2O]+

444.15913

194.9

[M+HCOO]-

506.16007

222.3

[M+CH3COO]-

520.17572

215.5

[M+Na-2H]-

482.13654

210.9

[M]+

461.16132

208.1

[M]-

461.16242

208.1

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

Chembl180662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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