PubChemLite - 3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-ethyl-1-piperazinyl)-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C23H29N5O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCN(CC4)CC)/SC1=S

InChI

InChI=1S/C23H29N5O2S2/c1-4-6-9-28-22(30)18(32-23(28)31)15-17-20(26-13-11-25(5-2)12-14-26)24-19-16(3)8-7-10-27(19)21(17)29/h7-8,10,15H,4-6,9,11-14H2,1-3H3/b18-15-

InChIKey

MFFALAJNMVCWTJ-SDXDJHTJSA-N

Compound name

(5Z)-3-butyl-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-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]+	472.18355	214.0
[M+Na]+	494.16549	222.9
[M-H]-	470.16899	217.2
[M+NH4]+	489.21009	219.8
[M+K]+	510.13943	213.1
[M+H-H2O]+	454.17353	205.1
[M+HCOO]-	516.17447	215.0
[M+CH3COO]-	530.19012	219.8
[M+Na-2H]-	492.15094	205.8
[M]+	471.17572	215.3
[M]-	471.17682	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.18355

214.0

[M+Na]+

494.16549

222.9

[M-H]-

470.16899

217.2

[M+NH4]+

489.21009

219.8

[M+K]+

510.13943

213.1

[M+H-H2O]+

454.17353

205.1

[M+HCOO]-

516.17447

215.0

[M+CH3COO]-

530.19012

219.8

[M+Na-2H]-

492.15094

205.8

[M]+

471.17572

215.3

[M]-

471.17682

215.3

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

3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-ethyl-1-piperazinyl)-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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