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1-Methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridinium p-toluenesulfonate

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1-Methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridinium p-toluenesulfonate
SpectraBase Compound ID HMoWGIAb7Oe
InChI InChI=1S/C14H12N3O.C7H8O3S/c1-17-9-7-12(8-10-17)14-16-15-13(18-14)11-5-3-2-4-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey XHUZQOPLKUCDBH-UHFFFAOYSA-M
Mol Weight 409.46 g/mol
Molecular Formula C21H19N3O4S
Exact Mass 409.109627 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J842YBMQueO
Name 1-Methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridinium p-toluenesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 409.109627274 u
Formula C21H19N3O4S
InChI InChI=1S/C14H12N3O.C7H8O3S/c1-17-9-7-12(8-10-17)14-16-15-13(18-14)11-5-3-2-4-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey XHUZQOPLKUCDBH-UHFFFAOYSA-M
Molecular Weight 409.460 g/mol
SMILES C=1C(=CC=CC1)C1=NN=C(O1)C=1C=C[N+](=CC1)C.C=1C(=CC=C(C1)C)S(=O)(=O)[O-]