PubChemLite - 3-[(z)-(3-allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(4-ethyl-1-piperazinyl)-4h-pyrido[1,2-a]pyrimidin-4-one (C21H23N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)CC=C

InChI

InChI=1S/C21H23N5O2S2/c1-3-8-26-20(28)16(30-21(26)29)14-15-18(24-12-10-23(4-2)11-13-24)22-17-7-5-6-9-25(17)19(15)27/h3,5-7,9,14H,1,4,8,10-13H2,2H3/b16-14-

InChIKey

CHDBXOIMDXJJPS-PEZBUJJGSA-N

Compound name

(5Z)-5-[[2-(4-ethylpiperazin-1-yl)-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]+	442.13658	205.7
[M+Na]+	464.11852	215.2
[M-H]-	440.12202	209.1
[M+NH4]+	459.16312	212.5
[M+K]+	480.09246	205.2
[M+H-H2O]+	424.12656	197.0
[M+HCOO]-	486.12750	207.6
[M+CH3COO]-	500.14315	212.1
[M+Na-2H]-	462.10397	198.9
[M]+	441.12875	205.4
[M]-	441.12985	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.13658

205.7

[M+Na]+

464.11852

215.2

[M-H]-

440.12202

209.1

[M+NH4]+

459.16312

212.5

[M+K]+

480.09246

205.2

[M+H-H2O]+

424.12656

197.0

[M+HCOO]-

486.12750

207.6

[M+CH3COO]-

500.14315

212.1

[M+Na-2H]-

462.10397

198.9

[M]+

441.12875

205.4

[M]-

441.12985

205.4

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)-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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