PubChemLite - Chembl227675 (C22H12F3NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C22H12F3NO4S2/c23-22(24,25)14-5-2-6-15(10-14)26-19(27)18(32-21(26)31)11-16-7-8-17(30-16)12-3-1-4-13(9-12)20(28)29/h1-11H,(H,28,29)/b18-11-

InChIKey

BEWAZKJPAXDZDV-WQRHYEAKSA-N

Compound name

3-[5-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-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]+	476.02328	207.3
[M+Na]+	498.00522	217.4
[M-H]-	474.00872	215.5
[M+NH4]+	493.04982	216.6
[M+K]+	513.97916	210.4
[M+H-H2O]+	458.01326	199.6
[M+HCOO]-	520.01420	213.4
[M+CH3COO]-	534.02985	226.6
[M+Na-2H]-	495.99067	200.5
[M]+	475.01545	207.5
[M]-	475.01655	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.02328

207.3

[M+Na]+

498.00522

217.4

[M-H]-

474.00872

215.5

[M+NH4]+

493.04982

216.6

[M+K]+

513.97916

210.4

[M+H-H2O]+

458.01326

199.6

[M+HCOO]-

520.01420

213.4

[M+CH3COO]-

534.02985

226.6

[M+Na-2H]-

495.99067

200.5

[M]+

475.01545

207.5

[M]-

475.01655

207.5

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

Chembl227675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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