PubChemLite - (5z)-3-(3-ethoxypropyl)-5-{[3-(3-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one (C27H28FN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCOCC)C4=CC=CC=C4)F

InChI

InChI=1S/C27H28FN3O3S2/c1-3-14-34-23-12-11-19(16-22(23)28)25-20(18-31(29-25)21-9-6-5-7-10-21)17-24-26(32)30(27(35)36-24)13-8-15-33-4-2/h5-7,9-12,16-18H,3-4,8,13-15H2,1-2H3/b24-17-

InChIKey

BRSLVZHBMUPAPC-ULJHMMPZSA-N

Compound name

(5Z)-3-(3-ethoxypropyl)-5-[[3-(3-fluoro-4-propoxyphenyl)-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]+	526.16292	228.6
[M+Na]+	548.14486	240.0
[M+NH4]+	543.18946	233.3
[M+K]+	564.11880	231.1
[M-H]-	524.14836	232.2
[M+Na-2H]-	546.13031	232.7
[M]+	525.15509	231.9
[M]-	525.15619	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16292

228.6

[M+Na]+

548.14486

240.0

[M+NH4]+

543.18946

233.3

[M+K]+

564.11880

231.1

[M-H]-

524.14836

232.2

[M+Na-2H]-

546.13031

232.7

[M]+

525.15509

231.9

[M]-

525.15619

231.9

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

(5z)-3-(3-ethoxypropyl)-5-{[3-(3-fluoro-4-propoxyphenyl)-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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