PubChemLite - (5z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (C25H22N4O5S2)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CNC2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C25H22N4O5S2/c30-23-17(22(26-12-16-4-3-9-32-16)27-21-5-1-2-8-28(21)23)11-20-24(31)29(25(35)36-20)13-15-6-7-18-19(10-15)34-14-33-18/h1-2,5-8,10-11,16,26H,3-4,9,12-14H2/b20-11-

InChIKey

IMPOSTVHAGFZGF-JAIQZWGSSA-N

Compound name

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[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]+	523.11043	217.9
[M+Na]+	545.09237	227.5
[M-H]-	521.09587	231.3
[M+NH4]+	540.13697	224.6
[M+K]+	561.06631	224.4
[M+H-H2O]+	505.10041	214.8
[M+HCOO]-	567.10135	224.5
[M+CH3COO]-	581.11700	226.2
[M+Na-2H]-	543.07782	211.9
[M]+	522.10260	223.0
[M]-	522.10370	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11043

217.9

[M+Na]+

545.09237

227.5

[M-H]-

521.09587

231.3

[M+NH4]+

540.13697

224.6

[M+K]+

561.06631

224.4

[M+H-H2O]+

505.10041

214.8

[M+HCOO]-

567.10135

224.5

[M+CH3COO]-

581.11700

226.2

[M+Na-2H]-

543.07782

211.9

[M]+

522.10260

223.0

[M]-

522.10370

223.0

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

(5z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[4-oxo-2-(oxolan-2-ylmethylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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