Welcome to ChemCalc

What would you like to do ?

• Calculate molecular formula, molecular mass, exact mass (mono isotopic mass), elemental analysis and plots the isotopic distribution graph (isotopomers). Just enter a formula in the box on the left.
• Calculate peptide fragmentation
• Find molecular formula from an accurate mass
• Find molecular formula from an elemental analysis
• Integrate the tools in your website

This tool very flexible and you will see here after couple of syntax examples:

• CH3CH2Cl
• C1000H1000
• Ru2(CO)8
• RuClH(CO)(PPh3)3
• PhSiMe3
• Ph(CO)C(CH3)3
• HGlyGluTyrOH - note that aminoacids are treated as biradicals!
• HCysTyrIleGlnAsnCysProLeuGlyNH2
• HCysp(Trt)Tyrp(Tbu)IleGlnp(Trt)Asnp(Trt)ProLeuGlyNH2
• CDCl3
• [13C]Cl4
• C5(PhBu(EtCHBr)2)3
• PhNH2.HCl
• NH3.BF3
• CuSO4.5H2O
• CaSO4.1/2H2O
• CaSO4.nH2O
• RuCl3.XH2O
• {Ph,Me}Me  - ie. 0.5PhMe+0.5MeMe
• NEW:  HAla(H-1Ph)OH  - ie. Can contain a negative atom count. Funny way to represent the phenyl alanine but very practical to describe peptide side-chain modification.
• NEW:  C{50,50}10C10  - ie. A molecule containing 10 atoms of enriched C (50% ¹²C and 50% ¹³C) and 10 natural abundance carbons.
• NEW:  HAla10OH+.HAla10OH++.HAla10OH+++  - ie. A mixure of mono, di and tri- charged decapeptide, perfect for mass spectra simulation.

This program is the result of a collaboration between the Faculty of Chemistry of the Silesian University of Technology (Poland) and the University of Lausanne (Switzerland). ChemCalc has been presented on 5th International Electronic Conference on Synthetic Organic Chemistry.

Written by: Michal Krompiec, Marek Noga and Luc Patiny.