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Theobromine
SpectraBase Compound ID 4kf4OFzjqUl
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N
Mol Weight 180.17 g/mol
Molecular Formula C7H8N4O2
Exact Mass 180.064726 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID 20Yo1oSimxs
Name 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
CAS Registry Number 83-67-0
Copyright Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C7H8N4O2
InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N
Instrument Name Bruker IFS 85
Purity slightly contaminated
Technique KBr-Pellet