Molecular mass calculator
This tool allows calculating the theoretical isotopic distribution and monoisotopic mass from a Molecular Formula. It is possible to indicate predefined groups, chemical modification of amino acids, specify a given isotope, and modify the isotopic abundance. You can draw the structure or edit directly the molecular formula. Take a few minutes to read these useful tips:
- You can use any atom or group of atoms separated by a comma “,”
- Check our predefined group list and use it directly in the molecular formula by clicking on the little grid icon.
- Use specific isotopes.
- Use specific isotope abundances.
- Specify ionization, charges and adducts. You can use several charges separated by a comma “,”
- Define any chemical modification of any predefined group.
- Define your FWHM for a profile spectrum (for small FWHM values click on Predict mass spectra).
- Experimental data can be pasted and overlaid with the calculated distribution within mass spectra window but no similarity scores are provided here.
- The content of this window can be either printed or exported as SVG file (option bar).