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Chemistry Forums for Students => Organic Chemistry Forum => Organic Spectroscopy => Topic started by: Cantacoxinha on May 10, 2019, 05:36:07 AM

Title: MS spectra
Post by: Cantacoxinha on May 10, 2019, 05:36:07 AM

Hello, is anyone familiar with a software or a website that is able to predict the possible MS spectrum from a drawn structural formula of a molecule? I know that ChemDraw, a couple of other applications and websites can be used to predict NMR spectra, but is there some equivalent for MS?

Title: Re: MS spectra
Post by: MimiCl2 on May 10, 2019, 05:29:03 PM

I recommend to use either SciFinder or AIST, which may provide you the MS if they have it.

Here is the link for AIST:
https://sdbs.db.aist.go.jp/sdbs/cgi-bin/cre_index.cgi?lang=eng

Title: Re: MS spectra
Post by: Cantacoxinha on May 14, 2019, 05:00:48 AM

Thanks, but I don't need that. I need a program or a webpage that can predict the fragmentation pattern and fragments most likely to be formed, based on the entered structure. The same way ChemDraw and a couple of other applications can predict and "explain" the NMR peaks of the drawn structure.

Anyone familiar with that?

Title: Re: MS spectra
Post by: Corribus on May 14, 2019, 08:36:39 AM

Just my guess, but NMR spectral patterns are much easier to predict than MS fragmentation patterns. Peak positions in NMR spectra mostly depend on just the chemical structure; MS fragmentation patterns also depend quite a bit on the experimental method (instrument parameters).