the tool: exact mass tool

Usage

This is a tool that I developed a few years ago to assist with calculating the exact mass (monoisotopic mass) of small molecules. To start just type in the name of the molecule you are interested in into the search bar, press enter or the search button and a list of suggested molecules from pubchem will pop up below. Click one of the provided options and the program will look up your choice and add it as an entry to the table. Each row in the table includes an image of the molecule as found on the pubchem page as well as the formula weight (provided by pubchem) and the exact mass, exact mass - one proton (-H), exact mass + one proton (+H). Click any of these numbers to automatically copy them to the clipboard or you can download the entire contents of the table by clicking the download button in the top left. By default the number will copied as is to the clipbaord for pasting. However, if you go to the copy mode dropdown you can change this behavior to "exact mass range (15ppm)". If this is selected, anytime you click on a number, the program will populate the clipboard with a range that is the exact mass plus minus 15 parts per million:

For isotope tracing studies that include heavy atoms, there is an option to specify how many C13 labelled carbons you expect to have per molecule. Increasing this number will update the masses for all compounds in the table.

You can also upload a list of compounds to perform a bulk search. To do this, prepare a CSV file with a single column containing the names of all the compounds you wish to search with. Then go to the tool and click the "upload search list" button to select the CSV and perform the search. The table will quickly populate with the results of the search. Any terms that don't yield any result in pubchem will be ignored and will not be added to the table. 

EXAMPLE CSV FORMAT: