PubChemLite - (5e)-5-{[5-(2,5-dichlorophenyl)-2-furyl]methylene}-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-2-thioxo-1,3-thiazolidin-4-one (C25H17Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)/C(=C\C4=CC=C(O4)C5=C(C=CC(=C5)Cl)Cl)/SC3=S

InChI

InChI=1S/C25H17Cl2N3O3S2/c1-14-22(24(32)30(28(14)2)16-6-4-3-5-7-16)29-23(31)21(35-25(29)34)13-17-9-11-20(33-17)18-12-15(26)8-10-19(18)27/h3-13H,1-2H3/b21-13+

InChIKey

SWQCENWRANLNCT-FYJGNVAPSA-N

Compound name

(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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]+	542.01613	232.0
[M+Na]+	563.99807	247.6
[M-H]-	540.00157	247.8
[M+NH4]+	559.04267	241.3
[M+K]+	579.97201	239.5
[M+H-H2O]+	524.00611	226.8
[M+HCOO]-	586.00705	235.4
[M+CH3COO]-	600.02270	241.7
[M+Na-2H]-	561.98352	219.7
[M]+	541.00830	242.7
[M]-	541.00940	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.01613

232.0

[M+Na]+

563.99807

247.6

[M-H]-

540.00157

247.8

[M+NH4]+

559.04267

241.3

[M+K]+

579.97201

239.5

[M+H-H2O]+

524.00611

226.8

[M+HCOO]-

586.00705

235.4

[M+CH3COO]-

600.02270

241.7

[M+Na-2H]-

561.98352

219.7

[M]+

541.00830

242.7

[M]-

541.00940

242.7

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

(5e)-5-{[5-(2,5-dichlorophenyl)-2-furyl]methylene}-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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