PubChemLite - Schembl4320877 (C20H22Cl2N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C1=CC(=O)C(=C2N1CCN(C2=O)CC3=CC(=C(C=C3)Cl)Cl)O)O

InChI

InChI=1S/C20H22Cl2N2O4/c1-20(2,3)18(27)14-9-15(25)17(26)16-19(28)23(6-7-24(14)16)10-11-4-5-12(21)13(22)8-11/h4-5,8-9,18,26-27H,6-7,10H2,1-3H3

InChIKey

NIUAPIBGEGUFPE-UHFFFAOYSA-N

Compound name

2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(1-hydroxy-2,2-dimethylpropyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

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]+	425.10295	195.4
[M+Na]+	447.08489	205.2
[M-H]-	423.08839	197.7
[M+NH4]+	442.12949	204.7
[M+K]+	463.05883	198.4
[M+H-H2O]+	407.09293	188.4
[M+HCOO]-	469.09387	197.8
[M+CH3COO]-	483.10952	222.8
[M+Na-2H]-	445.07034	194.8
[M]+	424.09512	199.4
[M]-	424.09622	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.10295

195.4

[M+Na]+

447.08489

205.2

[M-H]-

423.08839

197.7

[M+NH4]+

442.12949

204.7

[M+K]+

463.05883

198.4

[M+H-H2O]+

407.09293

188.4

[M+HCOO]-

469.09387

197.8

[M+CH3COO]-

483.10952

222.8

[M+Na-2H]-

445.07034

194.8

[M]+

424.09512

199.4

[M]-

424.09622

199.4

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

Schembl4320877

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe