3-[(z)-(3-sec-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

CCC(C)N1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCN(CC4)CC)/SC1=S

InChI

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

InChIKey

ITUXBLXIVPAVIP-JXAWBTAJSA-N

Compound name

(5Z)-3-butan-2-yl-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]+	472.183546	213.1
[M+Na]+	494.165488	221.6
[M-H]-	470.168994	216.5
[M+NH4]+	489.210093	218.8
[M+K]+	510.139428	212.4
[M+H-H2O]+	454.173530	204.6
[M+HCOO]-	516.174471	213.1
[M+CH3COO]-	530.190121	218.8
[M+Na-2H]-	492.150936	204.3
[M]+	471.17572142	214.0
[M]-	471.17681858	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.183546

213.1

[M+Na]+

494.165488

221.6

[M-H]-

470.168994

216.5

[M+NH4]+

489.210093

218.8

[M+K]+

510.139428

212.4

[M+H-H2O]+

454.173530

204.6

[M+HCOO]-

516.174471

213.1

[M+CH3COO]-

530.190121

218.8

[M+Na-2H]-

492.150936

204.3

[M]+

471.17572142

214.0

[M]-

471.17681858

214.0

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

3-[(z)-(3-sec-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

Patent stripe