Spectral Characterization and Structural Identification of Hexabenzylhexaazaisowurtzitane

Molecular structure of hexabenzylhexaazaisowurtzitane (HBIW) was confirmed by various modern analytical methods. Attribution of the 1H-NMR and 13C-NMR spectrograms of HBIW was performed by NMR. Modes of vibration of the functional groups corresponding to the absorption peaks in the IR spectrograms were discussed. The pathways of fragmentation of the main fragment-ions in the mass spectrogram of HBIW were analyzed in deteil. High resolution mass spectrometry with electrospray ionization was used to confirm the relative molecular mass and empirical formula. As a result concluded by the above studies, the molecular structure of HBIW was identified with its empirical formula of C48H48N6.