We studied the relationship between the structure of aromatic compounds and the overcharge protection effect, using cyclohexylbenzene, isopropylbenzene, and toluene as the overcharge protection agents. Cyclohexylbenzene proved to be the most effective overcharge protection agent among these aromatic compounds. The effect is enhanced using a higher concentration of cyclohexylbenzene and elevated temperatures. The reaction product of cyclohexylbenzene was analyzed using field desorption mass spectrometry to elucidate its reaction mechanism. The results suggested that some of the overcharge reaction products of CHB were more reactive than that of IPB, which is consistent with the better suppressing effect on overcharging of the active material in the positive electrode.