PubChemLite - 4-[4-oxo-2-thioxo-5-[[5-[5-(trifluoromethyl)-2-pyridyl]-2-furyl]methylene]thiazolidin-3-yl]benzoic acid (C21H11F3N2O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)O)N2C(=O)C(=CC3=CC=C(O3)C4=NC=C(C=C4)C(F)(F)F)SC2=S

InChI

InChI=1S/C21H11F3N2O4S2/c22-21(23,24)12-3-7-15(25-10-12)16-8-6-14(30-16)9-17-18(27)26(20(31)32-17)13-4-1-11(2-5-13)19(28)29/h1-10H,(H,28,29)

InChIKey

UYLSQBCBBYDVAE-UHFFFAOYSA-N

Compound name

4-[4-oxo-2-sulfanylidene-5-[[5-[5-(trifluoromethyl)pyridin-2-yl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoic acid

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]+	477.01851	206.4
[M+Na]+	499.00045	217.0
[M-H]-	475.00395	213.6
[M+NH4]+	494.04505	214.4
[M+K]+	514.97439	209.9
[M+H-H2O]+	459.00849	198.2
[M+HCOO]-	521.00943	211.6
[M+CH3COO]-	535.02508	214.6
[M+Na-2H]-	496.98590	199.7
[M]+	476.01068	206.7
[M]-	476.01178	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.01851

206.4

[M+Na]+

499.00045

217.0

[M-H]-

475.00395

213.6

[M+NH4]+

494.04505

214.4

[M+K]+

514.97439

209.9

[M+H-H2O]+

459.00849

198.2

[M+HCOO]-

521.00943

211.6

[M+CH3COO]-

535.02508

214.6

[M+Na-2H]-

496.98590

199.7

[M]+

476.01068

206.7

[M]-

476.01178

206.7

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

4-[4-oxo-2-thioxo-5-[[5-[5-(trifluoromethyl)-2-pyridyl]-2-furyl]methylene]thiazolidin-3-yl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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