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9H-purine, 6-[[2-(4-chlorophenoxy)ethyl]thio]-
SpectraBase Compound ID HnoIlcpsa0y
InChI InChI=1S/C13H11ClN4OS/c14-9-1-3-10(4-2-9)19-5-6-20-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6H2,(H,15,16,17,18)
InChIKey PCEOTLHZKJQCHW-UHFFFAOYSA-N
Mol Weight 306.77 g/mol
Molecular Formula C13H11ClN4OS
Exact Mass 306.03421 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8dJ1DkdYS0C
Name 9H-Purine, 6-[[2-(4-chlorophenoxy)ethyl]thio]-
Comments Computed using HOSE algorithm
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Exact Mass 306.034209863 u
Formula C13H11ClN4OS
InChI InChI=1S/C13H11ClN4OS/c14-9-1-3-10(4-2-9)19-5-6-20-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6H2,(H,15,16,17,18)
InChIKey PCEOTLHZKJQCHW-UHFFFAOYSA-N
SMILES N1C=NC=2C1=NC=NC2SCCOC=1C=CC(=CC1)Cl