Spectra Prediction

Predicts the spectra for a given input molecule. Spectra are computed for low (10V), medium (20V) and high (40V) collision energy levels and are represented by a list of 'mass intensity' pairs, each corresponding to a peak in the spectra.

InChI strings need to start with "InChI=" and are not expected to have any charge - an additional H+ will be added. Maximum compound size is 200 atoms. Load an InChI example, SMILES example, or another SMILES example.
Please wait while your input is validated (this may take a few seconds)
If you wish to run multiple jobs, input larger query molecules, or customize the computation parameters, you can freely download the source code here: http://sourceforge.net/projects/cfm-id.