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4-METHYL-ALPHA-1,3-DITHIOLE-2-YLIDENE-BETA-THIOXO-BENZENEPROPANENITRILE
SpectraBase Compound ID 45F1sFcdl1f
InChI InChI=1S/2C13H9NS3/c2*1-9-8-16-13(17-9)11(7-14)12(15)10-5-3-2-4-6-10/h2*2-6,8H,1H3/b2*13-11+
InChIKey CGPSHDKUKDCKBZ-YRMFLQSYSA-N
Mol Weight 550.8 g/mol
Molecular Formula C26H18N2S6
Exact Mass 549.979426 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID r1lHTyC62v
Name 4-METHYL-ALPHA-1,3-DITHIOLE-2-YLIDENE-BETA-THIOXO-BENZENEPROPANENITRILE
Compound Number 11
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C26H18N2S6
InChI InChI=1S/2C13H9NS3/c2*1-9-8-16-13(17-9)11(7-14)12(15)10-5-3-2-4-6-10/h2*2-6,8H,1H3/b2*13-11+
InChIKey CGPSHDKUKDCKBZ-YRMFLQSYSA-N
Literature Reference Author E.KLEINPETER,S.KLOD,W.D.RUDORF
Literature Reference Citation J.ORG.CHEM.,69,4317(2004)
Literature Reference DOI 10.1021/jo0496345
Molecular Weight 550.802 g/mol
Solvent CDCl3
Source File Reference UWVN21702