PubChemLite - (5z)-5-{[3-(3-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-thioxo-1,3-thiazolidin-4-one (C30H26ClN3O4S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN2C(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)Cl)C5=CC=CC=C5)/SC2=S)OC

InChI

InChI=1S/C30H26ClN3O4S2/c1-36-24-12-10-20(16-23(24)31)28-21(18-34(32-28)22-7-5-4-6-8-22)17-27-29(35)33(30(39)40-27)14-13-19-9-11-25(37-2)26(15-19)38-3/h4-12,15-18H,13-14H2,1-3H3/b27-17-

InChIKey

RAGSERBUKJNRNC-PKAZHMFMSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[2-(3,4-dimethoxyphenyl)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]+	592.11263	241.9
[M+Na]+	614.09457	252.3
[M-H]-	590.09807	255.1
[M+NH4]+	609.13917	247.0
[M+K]+	630.06851	243.2
[M+H-H2O]+	574.10261	233.2
[M+HCOO]-	636.10355	247.0
[M+CH3COO]-	650.11920	248.9
[M+Na-2H]-	612.08002	231.8
[M]+	591.10480	251.5
[M]-	591.10590	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.11263

241.9

[M+Na]+

614.09457

252.3

[M-H]-

590.09807

255.1

[M+NH4]+

609.13917

247.0

[M+K]+

630.06851

243.2

[M+H-H2O]+

574.10261

233.2

[M+HCOO]-

636.10355

247.0

[M+CH3COO]-

650.11920

248.9

[M+Na-2H]-

612.08002

231.8

[M]+

591.10480

251.5

[M]-

591.10590

251.5

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

(5z)-5-{[3-(3-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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