Synthesis of new 7-hydroxycoumarin derivatives: Crystal structures and fragmentations processes in ESI-MS

Abstract

Novel coumarin derivatives, 7-coumarinyl carboxylates were obtained by acylation of 7-hydroxycoumarin in basic medium. The crystal structure and mass spectra of these coumarin derivatives have been studied. In mass spectrometry, we describe the behavior of these compounds, in the context of correlating fragmentation pathways with electronic charges of atoms. The atomic charges obtained by semi-empirical method AM1, are found to be of good prediction for the fragmentation pathways. X-ray crystallographic analysis confirm the structure of these compounds and the reactivity of the 7-hydroxycoumarin to the acylating reagents.