PubChemLite - (5z)-5-{[3-(3-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-pentyl-2-thioxo-1,3-thiazolidin-4-one (C25H24ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H24ClN3O2S2/c1-3-4-8-13-28-24(30)22(33-25(28)32)15-18-16-29(19-9-6-5-7-10-19)27-23(18)17-11-12-21(31-2)20(26)14-17/h5-7,9-12,14-16H,3-4,8,13H2,1-2H3/b22-15-

InChIKey

LJVCAYTXZFCEGQ-JCMHNJIXSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-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]+	498.10713	220.0
[M+Na]+	520.08907	230.8
[M-H]-	496.09257	229.9
[M+NH4]+	515.13367	229.4
[M+K]+	536.06301	221.0
[M+H-H2O]+	480.09711	212.2
[M+HCOO]-	542.09805	225.1
[M+CH3COO]-	556.11370	228.2
[M+Na-2H]-	518.07452	210.2
[M]+	497.09930	227.1
[M]-	497.10040	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.10713

220.0

[M+Na]+

520.08907

230.8

[M-H]-

496.09257

229.9

[M+NH4]+

515.13367

229.4

[M+K]+

536.06301

221.0

[M+H-H2O]+

480.09711

212.2

[M+HCOO]-

542.09805

225.1

[M+CH3COO]-

556.11370

228.2

[M+Na-2H]-

518.07452

210.2

[M]+

497.09930

227.1

[M]-

497.10040

227.1

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-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-pentyl-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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