PubChemLite - 623934-99-6 (C25H22FN3O4S3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCS(=O)(=O)C4)C5=CC=CC=C5)F

InChI

InChI=1S/C25H22FN3O4S3/c1-2-33-21-9-8-16(12-20(21)26)23-17(14-28(27-23)18-6-4-3-5-7-18)13-22-24(30)29(25(34)35-22)19-10-11-36(31,32)15-19/h3-9,12-14,19H,2,10-11,15H2,1H3/b22-13-

InChIKey

ZUSODIYMQVIMBK-XKZIYDEJSA-N

Compound name

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[[3-(4-ethoxy-3-fluorophenyl)-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]+	544.08288	223.9
[M+Na]+	566.06482	235.5
[M-H]-	542.06832	235.4
[M+NH4]+	561.10942	234.2
[M+K]+	582.03876	227.1
[M+H-H2O]+	526.07286	219.1
[M+HCOO]-	588.07380	228.5
[M+CH3COO]-	602.08945	231.7
[M+Na-2H]-	564.05027	214.9
[M]+	543.07505	227.4
[M]-	543.07615	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.08288

223.9

[M+Na]+

566.06482

235.5

[M-H]-

542.06832

235.4

[M+NH4]+

561.10942

234.2

[M+K]+

582.03876

227.1

[M+H-H2O]+

526.07286

219.1

[M+HCOO]-

588.07380

228.5

[M+CH3COO]-

602.08945

231.7

[M+Na-2H]-

564.05027

214.9

[M]+

543.07505

227.4

[M]-

543.07615

227.4

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

623934-99-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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