In this study, we explore the potential for prebiotic chemistry in an extraterrestrial atmosphere through computational modeling of reactions involving hydrogen cyanide (HCN), hydrogen isocyanide (HNC), and ammonia (NH 3 ). Based on our automated reaction search, we identified several key intermediates, including formamidine (A), formaldehyde hydrazone (B), and methanediimine (C) which serve as precursors for a variety of complex organic compounds. Among the products, methanimine (P5) and guanidine (P22) have been proposed for their relevance to early biological activity. The calculated low activation barriers and exothermic nature of several reactions suggest the viability of these pathways in a cold extraterrestrial environment. Notably, the formation of molecules such as a triazole derivative (P18) and N-cyanoimidoformamide (P20), linked to biomarker cyanamide, underscores the potential for synthesizing biologically significant molecules. We provide theoretical roto-vibrational spectral parameters to assist in the experimental detection of these species, offering insights into the molecular complexity achievable in extraterrestrial atmosphere and contributing to our understanding of prebiotic chemistry in extraterrestrial environments.