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2,3-Dimethyl-6-nitrobanzothiazolium p-toluenesulfonate

View entire compound with spectra: 2 NMR, and 1 FTIR

2,3-Dimethyl-6-nitrobanzothiazolium p-toluenesulfonate
SpectraBase Compound ID 4UiaffZdcwG
InChI InChI=1S/C9H9N2O2S.C7H8O3S/c1-6-10(2)8-4-3-7(11(12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey QHVZYSIEYHLOJN-UHFFFAOYSA-M
Mol Weight 380.43 g/mol
Molecular Formula C16H16N2O5S2
Exact Mass 380.050064 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KI0EhJ15ejT
Name 2,3-Dimethyl-6-nitrobanzothiazolium p-toluenesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 380.050063966 u
Formula C16H16N2O5S2
InChI InChI=1S/C9H9N2O2S.C7H8O3S/c1-6-10(2)8-4-3-7(11(12)13)5-9(8)14-6;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey QHVZYSIEYHLOJN-UHFFFAOYSA-M
Molecular Weight 380.433 g/mol
SMILES N(=O)(=O)C1=CC2=C(C=C1)[N+](=C(S2)C)C.C=1C(=CC=C(C1)C)S(=O)(=O)[O-]