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3-METHYLTHIO-1-(2,6-DINITRO-4-TRIFLUOROMETHYLPHENYL)-5-(2,6-DINITRO-4-TRIFLUOROPHENYLIMINO)-2H-1,2,4-TRIAZOLE

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3-METHYLTHIO-1-(2,6-DINITRO-4-TRIFLUOROMETHYLPHENYL)-5-(2,6-DINITRO-4-TRIFLUOROPHENYLIMINO)-2H-1,2,4-TRIAZOLE
SpectraBase Compound ID FLUnKNy7OB7
InChI InChI=1S/C17H8F6N8O8S/c1-40-15-25-14(24-12-8(28(32)33)2-6(16(18,19)20)3-9(12)29(34)35)27(26-15)13-10(30(36)37)4-7(17(21,22)23)5-11(13)31(38)39/h2-5H,1H3,(H,24,25,26)
InChIKey KHEKVGFBILMEKS-UHFFFAOYSA-N
Mol Weight 598.35 g/mol
Molecular Formula C17H8F6N8O8S
Exact Mass 598.008999 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EqfemJiDpxT
Name 3-METHYLTHIO-1-(2,6-DINITRO-4-TRIFLUOROMETHYLPHENYL)-5-(2,6-DINITRO-4-TRIFLUOROPHENYLIMINO)-2H-1,2,4-TRIAZOLE
Compound Number 11/9
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C17H8F6N8O8S
InChI InChI=1S/C17H8F6N8O8S/c1-40-15-25-14(24-12-8(28(32)33)2-6(16(18,19)20)3-9(12)29(34)35)27(26-15)13-10(30(36)37)4-7(17(21,22)23)5-11(13)31(38)39/h2-5H,1H3,(H,24,25,26)
InChIKey KHEKVGFBILMEKS-UHFFFAOYSA-N
Literature Reference Author P.TRINKA,J.REITER
Literature Reference Citation J.HETCYCL.CHEM.,32,1359(1995)
Literature Reference DOI 10.1002/jhet.5570320443
Molecular Weight 598.350 g/mol
Solvent DMSO-D6
Source File Reference UWMZ3048