PubChemLite - 2-(4-benzyl-1-piperazinyl)-3-[(z)-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C26H27N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCN(CC4)CC5=CC=CC=C5)/SC1=S

InChI

InChI=1S/C26H27N5O2S2/c1-3-30-25(33)21(35-26(30)34)16-20-23(27-22-18(2)8-7-11-31(22)24(20)32)29-14-12-28(13-15-29)17-19-9-5-4-6-10-19/h4-11,16H,3,12-15,17H2,1-2H3/b21-16-

InChIKey

HZMOOUCHJNGWFI-PGMHBOJBSA-N

Compound name

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-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]+	506.16788	222.1
[M+Na]+	528.14982	231.2
[M-H]-	504.15332	228.4
[M+NH4]+	523.19442	225.9
[M+K]+	544.12376	220.4
[M+H-H2O]+	488.15786	212.0
[M+HCOO]-	550.15880	223.6
[M+CH3COO]-	564.17445	227.5
[M+Na-2H]-	526.13527	214.9
[M]+	505.16005	221.8
[M]-	505.16115	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16788

222.1

[M+Na]+

528.14982

231.2

[M-H]-

504.15332

228.4

[M+NH4]+

523.19442

225.9

[M+K]+

544.12376

220.4

[M+H-H2O]+

488.15786

212.0

[M+HCOO]-

550.15880

223.6

[M+CH3COO]-

564.17445

227.5

[M+Na-2H]-

526.13527

214.9

[M]+

505.16005

221.8

[M]-

505.16115

221.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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