PubChemLite - 4-thiazolidinone, 3-((4-(4-chlorophenyl)-1-piperazinyl)methyl)-5-(3-phenyl-2-propenylidene)-2-thioxo- (C23H22ClN3OS2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CN2C(=O)/C(=C\C=C\C3=CC=CC=C3)/SC2=S)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H22ClN3OS2/c24-19-9-11-20(12-10-19)26-15-13-25(14-16-26)17-27-22(28)21(30-23(27)29)8-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2/b7-4+,21-8+

InChIKey

JJDMACISXBGJJJ-WXEZRFCZSA-N

Compound name

(5E)-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-[(E)-3-phenylprop-2-enylidene]-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]+	456.09658	208.0
[M+Na]+	478.07852	215.6
[M-H]-	454.08202	215.5
[M+NH4]+	473.12312	216.2
[M+K]+	494.05246	204.8
[M+H-H2O]+	438.08656	198.9
[M+HCOO]-	500.08750	208.6
[M+CH3COO]-	514.10315	214.6
[M+Na-2H]-	476.06397	200.3
[M]+	455.08875	206.3
[M]-	455.08985	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.09658

208.0

[M+Na]+

478.07852

215.6

[M-H]-

454.08202

215.5

[M+NH4]+

473.12312

216.2

[M+K]+

494.05246

204.8

[M+H-H2O]+

438.08656

198.9

[M+HCOO]-

500.08750

208.6

[M+CH3COO]-

514.10315

214.6

[M+Na-2H]-

476.06397

200.3

[M]+

455.08875

206.3

[M]-

455.08985

206.3

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

4-thiazolidinone, 3-((4-(4-chlorophenyl)-1-piperazinyl)methyl)-5-(3-phenyl-2-propenylidene)-2-thioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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