ur ChemCalc: Isotopic distribution calculation - Mass spectra simulation - Molecular weight
 

Your Molecular Formula

 

FWHM:
Resolution:
Apply Gaussian:
 
Reference version:

FWHM = ΔM
(Peak Full Width at Half-Maximum)

Resolution = M / ΔM

 
 

MF from accurate mass (New)

This tool allows to generate a list of molecular formulas from an accurate mass

Specify the mass

Accurate mass experimental result:

Optional: Filter the result based on the molecular formula

MF range: Allowed Molecular Formula range in the format Xn-mYo-p (ex. C1-10H1-15B2):

You may also use groups in the definition of the range: HAla0-10Gly0-10Pro0-10OH
You may even define your own group like: {C2H4}0-4{Ala}0-2
Example: Natural amino acids

NEW: Enter the charge ! You may now fixed a charge in the molecule (even multi-charge) in parenthesis. Example: Doubled charged
Unsaturation: The number of unsaturations can be taken into account if only the following elements are allowed : H, C, O, N, F, Cl, Br, I. It is defined as ((2*nC - nH - nCl- nF - nI - nBr + nN) / 2) +1.
Limit the results by unsaturations:
Unsaturation allowed from: to
Allow only integer unsaturation values:
Mass range:
Reference values version:

Results:

Color by difference: <=0.0010 <=0.01 <=1.0

Number of results: . Brute force iterations: . Real iterations: .