PubChemLite - (5z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-{[3-(3,4-dimethoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one (C31H29N3O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H29N3O5S2/c1-36-24-12-10-20(16-26(24)38-3)14-15-33-30(35)28(41-31(33)40)18-22-19-34(23-8-6-5-7-9-23)32-29(22)21-11-13-25(37-2)27(17-21)39-4/h5-13,16-19H,14-15H2,1-4H3/b28-18-

InChIKey

HXFOPHSEXXMVAB-VEILYXNESA-N

Compound name

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-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]+	588.16213	241.5
[M+Na]+	610.14407	250.3
[M-H]-	586.14757	254.4
[M+NH4]+	605.18867	245.5
[M+K]+	626.11801	242.5
[M+H-H2O]+	570.15211	232.3
[M+HCOO]-	632.15305	250.9
[M+CH3COO]-	646.16870	248.2
[M+Na-2H]-	608.12952	231.8
[M]+	587.15430	250.4
[M]-	587.15540	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.16213

241.5

[M+Na]+

610.14407

250.3

[M-H]-

586.14757

254.4

[M+NH4]+

605.18867

245.5

[M+K]+

626.11801

242.5

[M+H-H2O]+

570.15211

232.3

[M+HCOO]-

632.15305

250.9

[M+CH3COO]-

646.16870

248.2

[M+Na-2H]-

608.12952

231.8

[M]+

587.15430

250.4

[M]-

587.15540

250.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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