PubChemLite - 3-[(z)-(3-allyl-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 (C22H25N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)CC=C

InChI

InChI=1S/C22H25N5O2S2/c1-4-8-27-21(29)17(31-22(27)30)14-16-19(25-12-10-24(5-2)11-13-25)23-18-15(3)7-6-9-26(18)20(16)28/h4,6-7,9,14H,1,5,8,10-13H2,2-3H3/b17-14-

InChIKey

LWMVPORSDVYBRS-VKAVYKQESA-N

Compound name

(5Z)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-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]+	456.15224	210.2
[M+Na]+	478.13418	219.8
[M-H]-	454.13768	213.6
[M+NH4]+	473.17878	216.5
[M+K]+	494.10812	209.6
[M+H-H2O]+	438.14222	201.6
[M+HCOO]-	500.14316	211.6
[M+CH3COO]-	514.15881	216.4
[M+Na-2H]-	476.11963	202.3
[M]+	455.14441	210.5
[M]-	455.14551	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.15224

210.2

[M+Na]+

478.13418

219.8

[M-H]-

454.13768

213.6

[M+NH4]+

473.17878

216.5

[M+K]+

494.10812

209.6

[M+H-H2O]+

438.14222

201.6

[M+HCOO]-

500.14316

211.6

[M+CH3COO]-

514.15881

216.4

[M+Na-2H]-

476.11963

202.3

[M]+

455.14441

210.5

[M]-

455.14551

210.5

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

3-[(z)-(3-allyl-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

Patent stripe