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2-[(8-Phenyl-9H-purin-6-yl)thio]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SpectraBase Compound ID GpAgVqR3v3a
InChI InChI=1S/C20H11F3N6OS/c21-20(22,23)13-8-6-12(7-9-13)17-28-29-19(30-17)31-18-14-16(24-10-25-18)27-15(26-14)11-4-2-1-3-5-11/h1-10H,(H,24,25,26,27)
InChIKey DZZZDNBWKPYUDK-UHFFFAOYSA-N
Mol Weight 440.4 g/mol
Molecular Formula C20H11F3N6OS
Exact Mass 440.066715 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID ACig0FQK1jo
Name 2-[(8-Phenyl-9H-purin-6-yl)thio]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
Appearance Yellow solid
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Formula C20H11F3N6OS
InChI InChI=1S/C20H11F3N6OS/c21-20(22,23)13-8-6-12(7-9-13)17-28-29-19(30-17)31-18-14-16(24-10-25-18)27-15(26-14)11-4-2-1-3-5-11/h1-10H,(H,24,25,26,27)
InChIKey DZZZDNBWKPYUDK-UHFFFAOYSA-N
Instrument Name Thermofinnigan MAT95XL
Ionization Type EI
Molecular Weight 440.404 g/mol
SMILES [nH]1c2c(nc1-c1ccccc1)c(ncn2)Sc1oc(nn1)-c1ccc(cc1)C(F)(F)F
SPLASH splash10-014i-0290000000-382569ee316848496c5e
Source of Spectrum WO2014079545A1
Wiley ID 1850018