Prediction of Collision Cross Section Values: Application to Non-Intentionally Added Substance Identification in Food Contact Materials was written by Song, Xue-Chao;Dreolin, Nicola;Damiani, Tito;Canellas, Elena;Nerin, Cristina. And the article was included in Journal of Agricultural and Food Chemistry in 2022.Application In Synthesis of 2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene This article mentions the following:
The synthetic chems. in food contact materials can migrate into food and endanger human health. In this study, the traveling wave collision cross section in nitrogen values of more than 400 chems. in food contact materials were exptl. derived by traveling wave ion mobility spectrometry. A support vector machine-based collision cross section (CCS) prediction model was developed based on CCS values of food contact chems. and a series of mol. descriptors. More than 92% of protonated and 81% of sodiated adducts showed a relative deviation below 5%. Median relative errors for protonated and sodiated mols. were 1.50 and 1.82%, resp. The model was then applied to the structural annotation of oligomers migrating from polyamide adhesives. The identification confidence of 11 oligomers was improved by the direct comparison of the exptl. data with the predicted CCS values. Finally, the challenges and opportunities of current machine-learning models on CCS prediction were also discussed. In the experiment, the researchers used many compounds, for example, 2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene (cas: 7128-64-5Application In Synthesis of 2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene).
2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene (cas: 7128-64-5) belongs to benzothiophene derivatives. Functionalized benzothiophenes are important constructs found in molecules with wide ranging biological activity and in organic materials. Its aromaticity makes it relatively stable, although as a heterocycle, it has reactive sites which allow for functionalization.Application In Synthesis of 2,5-Bis(5-(tert-butyl)benzo[d]oxazol-2-yl)thiophene
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem