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cis-7-Benzoyl-6-(4-chloro-phenyl)-6,7-dihydro-1-methyl-3-methylthio-5H-1,2,4-triazolo(3,4-B)(1,3,4)thiadiazinium cation
SpectraBase Compound ID 2tKpJQz52eH
InChI InChI=1S/C19H18ClN4OS2/c1-23-19-24(18(22-23)26-2)21-15(12-8-10-14(20)11-9-12)17(27-19)16(25)13-6-4-3-5-7-13/h3-11,15,17,21H,1-2H3/q+1
InChIKey HPSVMVCABULVJP-UHFFFAOYSA-N
Mol Weight 417.95 g/mol
Molecular Formula C19H18ClN4OS2
Exact Mass 417.061056 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E9XpIciuNU0
Name cis-7-Benzoyl-6-(4-chloro-phenyl)-6,7-dihydro-1-methyl-3-methylthio-5H-1,2,4-triazolo(3,4-B)(1,3,4)thiadiazinium cation
Comments bromide
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Formula C19H18ClN4OS2
InChI InChI=1S/C19H18ClN4OS2/c1-23-19-24(18(22-23)26-2)21-15(12-8-10-14(20)11-9-12)17(27-19)16(25)13-6-4-3-5-7-13/h3-11,15,17,21H,1-2H3/q+1
InChIKey HPSVMVCABULVJP-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