PubChemLite - 2-(4-benzyl-1-piperazinyl)-3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C28H31N5O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCN(CC4)CC5=CC=CC=C5)/SC1=S

InChI

InChI=1S/C28H31N5O2S2/c1-3-4-12-33-27(35)23(37-28(33)36)18-22-25(29-24-20(2)9-8-13-32(24)26(22)34)31-16-14-30(15-17-31)19-21-10-6-5-7-11-21/h5-11,13,18H,3-4,12,14-17,19H2,1-2H3/b23-18-

InChIKey

DSHSEFQBAQWDGO-NKFKGCMQSA-N

Compound name

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butyl-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]+	534.19918	229.2
[M+Na]+	556.18112	237.2
[M-H]-	532.18462	235.0
[M+NH4]+	551.22572	231.9
[M+K]+	572.15506	226.1
[M+H-H2O]+	516.18916	218.7
[M+HCOO]-	578.19010	230.1
[M+CH3COO]-	592.20575	233.7
[M+Na-2H]-	554.16657	221.2
[M]+	533.19135	229.4
[M]-	533.19245	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.19918

229.2

[M+Na]+

556.18112

237.2

[M-H]-

532.18462

235.0

[M+NH4]+

551.22572

231.9

[M+K]+

572.15506

226.1

[M+H-H2O]+

516.18916

218.7

[M+HCOO]-

578.19010

230.1

[M+CH3COO]-

592.20575

233.7

[M+Na-2H]-

554.16657

221.2

[M]+

533.19135

229.4

[M]-

533.19245

229.4

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-butyl-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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