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8-bromotheophylline
SpectraBase Compound ID AMWDGLtRzvu
InChI InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey SKTFQHRVFFOHTQ-UHFFFAOYSA-N
Mol Weight 259.06 g/mol
Molecular Formula C7H7BrN4O2
Exact Mass 257.975238 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID I792DRRJszX
Name 1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3-dimethyl-
Alternate Name(s) 8-Bromanyl-1,3-dimethyl-7H-purine-2,6-dione 8-Bromo-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 8-Bromo-1,3-dimethyl-3,7-dihydro-purine-2,6-dione 8-Bromo-1,3-dimethyl-7H-purine-2,6-dione 8-Bromo-1,3-dimethyl-7H-purine-2,6-quinone 8-Bromotheophyline 8-Bromotheophylline Bromotheophylline Theophylline, 8-bromo- EINECS 233-846-6 NSC 164940
CAS Registry Number 10381-75-6
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Formula C7H7BrN4O2
InChI InChI=1S/C7H7BrN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey SKTFQHRVFFOHTQ-UHFFFAOYSA-N
Molecular Weight 259.063 g/mol
SMILES [nH]1c2C(N(C(N(c2nc1Br)C)=O)C)=O
SPLASH splash10-0rt9-9670000000-2ff4001f556d3315d31f
Wiley ID 1450584