Adduct Ions Calc. is a tool that calculates the exact mass and
adduct ions mass from SMILES, molecular formulas or exact mass.

What is an Adduct Ion?

In mass spectrometry, an adduct ion is formed when a molecule combines with another ion or small molecule during ionization. Common adducts include [M+H]⁺, [M+Na]⁺, [M−H]⁻, and many others. These adducts shift the measured m/z value and must be considered when interpreting spectra.

Why This Calculator Matters

This tool helps researchers quickly convert a molecular formula, SMILES, or exact mass into a list of common adducts with calculated m/z values. This is especially useful in untargeted metabolomics, lipidomics, and compound screening workflows.

Real-World Utility

The calculator not only generates theoretical m/z values but also allows users to compare them with actual measured values. By setting a mass tolerance (in ppm), the tool identifies which adducts are likely present in the spectrum. This saves time and reduces errors in manual peak annotation.