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cis-7-(4-Bromo-benzoyl)-6,7-dihydro-1-me-3-methylthio-6-(4-tolyl)-5H-1,2,4-triazolo(3,4-B)(1,3,4)thiadiazinium cation
SpectraBase Compound ID GkMnYZLwOhH
InChI InChI=1S/C20H20BrN4OS2/c1-12-4-6-13(7-5-12)16-18(17(26)14-8-10-15(21)11-9-14)28-20-24(2)23-19(27-3)25(20)22-16/h4-11,16,18,22H,1-3H3/q+1
InChIKey DOWOIPCXXSAQNQ-UHFFFAOYSA-N
Mol Weight 476.43 g/mol
Molecular Formula C20H20BrN4OS2
Exact Mass 475.026192 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AqJVAEomEQb
Name cis-7-(4-Bromo-benzoyl)-6,7-dihydro-1-me-3-methylthio-6-(4-tolyl)-5H-1,2,4-triazolo(3,4-B)(1,3,4)thiadiazinium cation
Comments bromide
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Formula C20H20BrN4OS2
InChI InChI=1S/C20H20BrN4OS2/c1-12-4-6-13(7-5-12)16-18(17(26)14-8-10-15(21)11-9-14)28-20-24(2)23-19(27-3)25(20)22-16/h4-11,16,18,22H,1-3H3/q+1
InChIKey DOWOIPCXXSAQNQ-UHFFFAOYSA-N
Instrument Name Varian XL-300
Literature Reference P. Molina, M. Alajarin, M.J. De Vega, J. Chem. Soc. Perkin I 1853 (1987).
NMR Standard not reported
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3