PubChemLite - (5z)-5-{[3-(3-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one (C27H22FN3O3S2)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)C5=CC=CC=C5)F

InChI

InChI=1S/C27H22FN3O3S2/c1-2-12-34-23-11-10-18(14-22(23)28)25-19(16-31(29-25)20-7-4-3-5-8-20)15-24-26(32)30(27(35)36-24)17-21-9-6-13-33-21/h3-11,13-16H,2,12,17H2,1H3/b24-15-

InChIKey

UGODKZGOHNXWST-IWIPYMOSSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(furan-2-ylmethyl)-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]+	520.11592	222.8
[M+Na]+	542.09786	235.1
[M-H]-	518.10136	236.8
[M+NH4]+	537.14246	231.0
[M+K]+	558.07180	227.7
[M+H-H2O]+	502.10590	215.7
[M+HCOO]-	564.10684	234.6
[M+CH3COO]-	578.12249	232.1
[M+Na-2H]-	540.08331	212.6
[M]+	519.10809	230.0
[M]-	519.10919	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.11592

222.8

[M+Na]+

542.09786

235.1

[M-H]-

518.10136

236.8

[M+NH4]+

537.14246

231.0

[M+K]+

558.07180

227.7

[M+H-H2O]+

502.10590

215.7

[M+HCOO]-

564.10684

234.6

[M+CH3COO]-

578.12249

232.1

[M+Na-2H]-

540.08331

212.6

[M]+

519.10809

230.0

[M]-

519.10919

230.0

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-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(2-furylmethyl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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