PubChemLite - 3-[(z)-(3-cyclohexyl-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 (C25H31N5O2S2)

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)C5CCCCC5

InChI

InChI=1S/C25H31N5O2S2/c1-3-27-12-14-28(15-13-27)22-19(23(31)29-11-7-8-17(2)21(29)26-22)16-20-24(32)30(25(33)34-20)18-9-5-4-6-10-18/h7-8,11,16,18H,3-6,9-10,12-15H2,1-2H3/b20-16-

InChIKey

ZBBZIZNJQCXFOM-SILNSSARSA-N

Compound name

(5Z)-3-cyclohexyl-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]+	498.19921	220.3
[M+Na]+	520.18115	226.8
[M-H]-	496.18465	225.4
[M+NH4]+	515.22575	224.2
[M+K]+	536.15509	217.0
[M+H-H2O]+	480.18919	210.4
[M+HCOO]-	542.19013	218.1
[M+CH3COO]-	556.20578	224.6
[M+Na-2H]-	518.16660	210.9
[M]+	497.19138	215.9
[M]-	497.19248	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19921

220.3

[M+Na]+

520.18115

226.8

[M-H]-

496.18465

225.4

[M+NH4]+

515.22575

224.2

[M+K]+

536.15509

217.0

[M+H-H2O]+

480.18919

210.4

[M+HCOO]-

542.19013

218.1

[M+CH3COO]-

556.20578

224.6

[M+Na-2H]-

518.16660

210.9

[M]+

497.19138

215.9

[M]-

497.19248

215.9

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

3-[(z)-(3-cyclohexyl-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

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