(5z)-5-{[3-(3,4-dimethoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one (C29H25N3O3S2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)N2C(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5)/SC2=S

InChI

InChI=1S/C29H25N3O3S2/c1-19(20-10-6-4-7-11-20)32-28(33)26(37-29(32)36)17-22-18-31(23-12-8-5-9-13-23)30-27(22)21-14-15-24(34-2)25(16-21)35-3/h4-19H,1-3H3/b26-17-

InChIKey

UVSBUZLPVVIPHM-ONUIUJJFSA-N

Compound name

(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-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]+	528.140976	227.3
[M+Na]+	550.122918	236.5
[M-H]-	526.126424	240.2
[M+NH4]+	545.167523	233.7
[M+K]+	566.096858	227.9
[M+H-H2O]+	510.130960	218.6
[M+HCOO]-	572.131901	236.3
[M+CH3COO]-	586.147551	234.8
[M+Na-2H]-	548.108366	218.2
[M]+	527.13315142	232.1
[M]-	527.13424858	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.140976

227.3

[M+Na]+

550.122918

236.5

[M-H]-

526.126424

240.2

[M+NH4]+

545.167523

233.7

[M+K]+

566.096858

227.9

[M+H-H2O]+

510.130960

218.6

[M+HCOO]-

572.131901

236.3

[M+CH3COO]-

586.147551

234.8

[M+Na-2H]-

548.108366

218.2

[M]+

527.13315142

232.1

[M]-

527.13424858

232.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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