PubChemLite - 3-[(e)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-methyl-1-piperazinyl)-4h-pyrido[1,2-a]pyrimidin-4-one (C18H19N5O2S2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C/4\C(=O)N(C(=S)S4)C

InChI

InChI=1S/C18H19N5O2S2/c1-20-7-9-22(10-8-20)15-12(11-13-17(25)21(2)18(26)27-13)16(24)23-6-4-3-5-14(23)19-15/h3-6,11H,7-10H2,1-2H3/b13-11+

InChIKey

CDYXBIHFBKEFID-ACCUITESSA-N

Compound name

(5E)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	402.10530	194.7
[M+Na]+	424.08724	205.3
[M-H]-	400.09074	198.6
[M+NH4]+	419.13184	203.2
[M+K]+	440.06118	196.5
[M+H-H2O]+	384.09528	186.5
[M+HCOO]-	446.09622	197.4
[M+CH3COO]-	460.11187	202.4
[M+Na-2H]-	422.07269	189.1
[M]+	401.09747	194.2
[M]-	401.09857	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.10530

194.7

[M+Na]+

424.08724

205.3

[M-H]-

400.09074

198.6

[M+NH4]+

419.13184

203.2

[M+K]+

440.06118

196.5

[M+H-H2O]+

384.09528

186.5

[M+HCOO]-

446.09622

197.4

[M+CH3COO]-

460.11187

202.4

[M+Na-2H]-

422.07269

189.1

[M]+

401.09747

194.2

[M]-

401.09857

194.2

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

3-[(e)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-methyl-1-piperazinyl)-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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