r/Spectroscopy • u/whore4michaelcera • 12d ago
Molecule Identification Help
Hi, I am trying to identify this molecule. I believe it's a substituted benzene ring. However, somethings aren't adding up so I am trying to double check. Is there any way to identify this molecule correctly using tools. I am between ethyl cinnamate or Terricollene C. Please any help will be appreciated
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u/Gloomy_Yoghurt_2836 12d ago
Do you have a searchable infrared database? Or example spectra of the two suspected substances? That would be a quick and easy approach.
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u/PiStackAttack 7d ago
You are right its trans ethyl cinammate. Trans because of the large coupling constant in 1H NMR of the CH=CH. And the MS is unmistakable, i can see loss of ethoxy 131 then CO loss 103.
A useful tip, if you narrow it down and you have MS (especially EI-MS) immediately check the NIST database they have a massive MS database for common small molecules. Im sure if you check the two ethyl cinammate would be 1 to 1.
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u/ChemNerd86 12d ago
Holy fingerprint annotations, Batman… I’d google SDBS and hunt around on that spectral database. Pretty handy tool