PubChemLite - Chembl179484 (C25H22Cl3N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22Cl3N5O2/c26-20-3-5-22(6-4-20)31-11-13-32(14-12-31)24(34)17-33(25(35)18-7-9-29-10-8-18)30-16-19-1-2-21(27)15-23(19)28/h1-10,15-16H,11-14,17H2/b30-16+

InChIKey

XPMYTBGKNRYRHR-OKCVXOCRSA-N

Compound name

N-[2-[4-(4-chlorophenyl)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]+	530.09118	218.8
[M+Na]+	552.07312	223.4
[M-H]-	528.07662	226.2
[M+NH4]+	547.11772	221.5
[M+K]+	568.04706	216.4
[M+H-H2O]+	512.08116	205.2
[M+HCOO]-	574.08210	221.4
[M+CH3COO]-	588.09775	223.8
[M+Na-2H]-	550.05857	217.2
[M]+	529.08335	220.8
[M]-	529.08445	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.09118

218.8

[M+Na]+

552.07312

223.4

[M-H]-

528.07662

226.2

[M+NH4]+

547.11772

221.5

[M+K]+

568.04706

216.4

[M+H-H2O]+

512.08116

205.2

[M+HCOO]-

574.08210

221.4

[M+CH3COO]-

588.09775

223.8

[M+Na-2H]-

550.05857

217.2

[M]+

529.08335

220.8

[M]-

529.08445

220.8

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

Chembl179484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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