October 21, 2011
by Arvin Moser, Team Manager, Application Scientists, ACD/Labs
It is fairly route for an elucidator investigating an unknown compound to relate data from multiple spectroscopies. This puzzle aims at establishing a molecular formula from a set of spectroscopic data.
For an unknown organic, a ESI(neg.)-ToF mass spectrum for a singly-charged species and a 13C NMR spectrum are supplied below. In addition, the 1H NMR and 1H-13C HSQC spectra (not shown) indicate a ratio of 5 CH: 1 CH2: 1 NH. What is the molecular formula for the unknown compound?