Data analysis of BC-2020-5

[kym834]

We have run a low resolution MS analysis on the newest sample we obtained from Barker College last week (see below). No identifier was given to the compound so I've given it BC-2020-5 (@katieterrett let me know if you already have one for this compounds and I'll change it here to match).

Using electrospray ionisation (ESI) we got ionisation of BC-2020-5 in the positive mode observing the hydrogen adduct (M+H).

There are 3 spectra in the file

1. Full mass spectrum in positive mode (red trace).
2. Mass spectrum zoomed in on the M+H peak around 341 Da (red trace).
3. Simulated mass spectrum of the hydrogen adduct - matches the experimental spectra almost perfectly.

BC_2020_05 Mass Analysis (ESI).pdf

NMR analysis to come :)

[kym834]

Hi Everyone,

We have some ¹H and ¹³C NMR analysis on BC-2020-05 to share with you (sorry for the delay).

It looks really good and it matches what we would expect for this compound. We think that you have managed to make the final product. Congratulations!! :clap::clap:

Happy to help with the assignment of the spectra and if you have any other questions pop them below :)

BC_2020_05 1H and 13C NMR Analysis.pdf

Appears to be an ethanol impurity in the sample (signals in the ¹H spectrum at 1.24, 1.78 and 3.72 ppm, signals in the ¹³C spectrum at 18.60 and 58.52 ppm) but other than that it is very pure and matches the compounds structure well. Given that this sample is a nice crystal solid a recrystallisation might help remove the ethanol.

[katieterrett]

Thanks @kym834!! Very exciting news, it's great that we managed to make the analogue. We recrystallised this from ethanol, it was a tricky one to recrystallise actually, we only managed to get a small amount of pure sample after trying a range of different solvents and combinations. This is something we can work on in the future.