PubChemLite - 2-(4-benzyl-1-piperazinyl)-3-{(z)-[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one (C31H29N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)N2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)N5CCN(CC5)CC6=CC=CC=C6)/SC2=S

InChI

InChI=1S/C31H29N5O2S2/c1-22(24-12-6-3-7-13-24)36-30(38)26(40-31(36)39)20-25-28(32-27-14-8-9-15-35(27)29(25)37)34-18-16-33(17-19-34)21-23-10-4-2-5-11-23/h2-15,20,22H,16-19,21H2,1H3/b26-20-

InChIKey

IOMZKWXIPQNREB-QOMWVZHYSA-N

Compound name

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-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]+	568.18358	233.8
[M+Na]+	590.16552	240.6
[M-H]-	566.16902	242.1
[M+NH4]+	585.21012	234.0
[M+K]+	606.13946	229.4
[M+H-H2O]+	550.17356	222.3
[M+HCOO]-	612.17450	234.1
[M+CH3COO]-	626.19015	237.5
[M+Na-2H]-	588.15097	227.0
[M]+	567.17575	231.3
[M]-	567.17685	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.18358

233.8

[M+Na]+

590.16552

240.6

[M-H]-

566.16902

242.1

[M+NH4]+

585.21012

234.0

[M+K]+

606.13946

229.4

[M+H-H2O]+

550.17356

222.3

[M+HCOO]-

612.17450

234.1

[M+CH3COO]-

626.19015

237.5

[M+Na-2H]-

588.15097

227.0

[M]+

567.17575

231.3

[M]-

567.17685

231.3

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)-[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe