PubChemLite - Nsc658900 (C25H18Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2Cl)/C(=O)NNC3=C4C=CC(=CC4=NC=C3)Cl

InChI

InChI=1S/C25H18Cl2N4O2/c26-18-10-11-19-21(12-13-28-22(19)15-18)30-31-25(33)23(14-17-8-4-5-9-20(17)27)29-24(32)16-6-2-1-3-7-16/h1-15H,(H,28,30)(H,29,32)(H,31,33)/b23-14-

InChIKey

ZPAXASWMGIZMAR-UCQKPKSFSA-N

Compound name

N-[(Z)-1-(2-chlorophenyl)-3-[2-(7-chloroquinolin-4-yl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

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]+	477.08798	208.6
[M+Na]+	499.06992	214.0
[M-H]-	475.07342	216.2
[M+NH4]+	494.11452	215.6
[M+K]+	515.04386	205.8
[M+H-H2O]+	459.07796	198.6
[M+HCOO]-	521.07890	220.3
[M+CH3COO]-	535.09455	215.5
[M+Na-2H]-	497.05537	211.8
[M]+	476.08015	210.5
[M]-	476.08125	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.08798

208.6

[M+Na]+

499.06992

214.0

[M-H]-

475.07342

216.2

[M+NH4]+

494.11452

215.6

[M+K]+

515.04386

205.8

[M+H-H2O]+

459.07796

198.6

[M+HCOO]-

521.07890

220.3

[M+CH3COO]-

535.09455

215.5

[M+Na-2H]-

497.05537

211.8

[M]+

476.08015

210.5

[M]-

476.08125

210.5

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

Nsc658900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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