Molecular formula from exact mass
Candidate formulas for a measured m/z, with mass error in ppm, RDBE and a plausibility score.
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Exact mass alone rarely determines a molecular formula. The calculator returns every candidate inside the tolerance window and scores them additionally by ring and double bond equivalents and by how common the elemental composition is.
The same thing from inside your language model
This calculator calls exactly the tool your language model can use over the Model Context Protocol, alongside the other tool families across analytics, toxicology and formulation. Test it free of charge.