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5-keto-4-methyl-2-(methylthio)-8-nitro-1,4-benzothiazepine-3-carbonitrile
SpectraBase Compound ID 5EhaWlEdfBM
InChI InChI=1S/C12H9N3O3S2/c1-14-9(6-13)12(19-2)20-10-5-7(15(17)18)3-4-8(10)11(14)16/h3-5H,1-2H3
InChIKey YWAAFCQAGLHXNR-UHFFFAOYSA-N
Mol Weight 307.34 g/mol
Molecular Formula C12H9N3O3S2
Exact Mass 307.008534 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DQdumhwSjW0
Name 5-keto-4-methyl-2-(methylthio)-8-nitro-1,4-benzothiazepine-3-carbonitrile
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C12H9N3O3S2
InChI InChI=1S/C12H9N3O3S2/c1-14-9(6-13)12(19-2)20-10-5-7(15(17)18)3-4-8(10)11(14)16/h3-5H,1-2H3
InChIKey YWAAFCQAGLHXNR-UHFFFAOYSA-N
Literature Reference Author ORGANIC_CHEMISTRY_(NMR-DEPARTMENT);UNIVERSITY_MAINZ
Literature Reference Citation UNI_MAINZ,INTERNAL_DB(2006)
Molecular Weight 307.342 g/mol
Source File Reference MHKO10130