PubChemLite - (5z)-5-{[3-(4-ethoxy-3-nitrophenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(4-fluorobenzyl)-2-thioxo-1,3-thiazolidin-4-one (C28H21FN4O4S2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C28H21FN4O4S2/c1-2-37-24-13-10-19(14-23(24)33(35)36)26-20(17-32(30-26)22-6-4-3-5-7-22)15-25-27(34)31(28(38)39-25)16-18-8-11-21(29)12-9-18/h3-15,17H,2,16H2,1H3/b25-15-

InChIKey

USSCLVQDVXRIQP-MYYYXRDXSA-N

Compound name

(5Z)-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]-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]+	561.10608	233.6
[M+Na]+	583.08802	240.4
[M-H]-	559.09152	245.1
[M+NH4]+	578.13262	237.1
[M+K]+	599.06196	226.9
[M+H-H2O]+	543.09606	227.2
[M+HCOO]-	605.09700	242.8
[M+CH3COO]-	619.11265	241.2
[M+Na-2H]-	581.07347	228.0
[M]+	560.09825	233.6
[M]-	560.09935	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.10608

233.6

[M+Na]+

583.08802

240.4

[M-H]-

559.09152

245.1

[M+NH4]+

578.13262

237.1

[M+K]+

599.06196

226.9

[M+H-H2O]+

543.09606

227.2

[M+HCOO]-

605.09700

242.8

[M+CH3COO]-

619.11265

241.2

[M+Na-2H]-

581.07347

228.0

[M]+

560.09825

233.6

[M]-

560.09935

233.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe