PubChemLite - 3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-2-(4-methyl-1-piperazinyl)-4h-pyrido[1,2-a]pyrimidin-4-one (C22H27N5O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27N5O2S2/c1-4-5-8-27-21(29)17(31-22(27)30)14-16-19(25-12-10-24(3)11-13-25)23-18-15(2)7-6-9-26(18)20(16)28/h6-7,9,14H,4-5,8,10-13H2,1-3H3/b17-14-

InChIKey

MMHOTJTVYBOXGL-VKAVYKQESA-N

Compound name

(5Z)-3-butyl-5-[[9-methyl-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]+	458.16788	211.0
[M+Na]+	480.14982	223.4
[M+NH4]+	475.19442	216.2
[M+K]+	496.12376	213.7
[M-H]-	456.15332	213.7
[M+Na-2H]-	478.13527	213.1
[M]+	457.16005	214.2
[M]-	457.16115	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16788

211.0

[M+Na]+

480.14982

223.4

[M+NH4]+

475.19442

216.2

[M+K]+

496.12376

213.7

[M-H]-

456.15332

213.7

[M+Na-2H]-

478.13527

213.1

[M]+

457.16005

214.2

[M]-

457.16115

214.2

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]-9-methyl-2-(4-methyl-1-piperazinyl)-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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