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S,S'-propane-1,3-diyl bis{N-hydroxy-4-nitrobenzenecarboximidothioate}

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S,S'-propane-1,3-diyl bis{N-hydroxy-4-nitrobenzenecarboximidothioate}
SpectraBase Compound ID HOaw74eGTYl
InChI InChI=1S/C17H16N4O6S2/c22-18-16(12-2-6-14(7-3-12)20(24)25)28-10-1-11-29-17(19-23)13-4-8-15(9-5-13)21(26)27/h2-9,22-23H,1,10-11H2/b18-16-,19-17+
InChIKey PTMSAHJFSBBQPM-JQNBNMKOSA-N
Mol Weight 436.46 g/mol
Molecular Formula C17H16N4O6S2
Exact Mass 436.051127 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IaRVlQXr9j7
Name S,S'-Propane-1,3-diyl bis{N-hydroxy-4-nitrobenzenecarboximidothioate}
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 436.051126593 u
Formula C17H16N4O6S2
InChI InChI=1S/C17H16N4O6S2/c22-18-16(12-2-6-14(7-3-12)20(24)25)28-10-1-11-29-17(19-23)13-4-8-15(9-5-13)21(26)27/h2-9,22-23H,1,10-11H2/b18-16-,19-17+
InChIKey PTMSAHJFSBBQPM-JQNBNMKOSA-N
Molecular Weight 436.457 g/mol
SMILES C=1(N(=O)=O)C=CC(\C(=N\O)SCCCS\C(=N\O)C=2C=CC(N(=O)=O)=CC2)=CC1