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(E)-5-Fluoro-2-nitromethyl-2-phenylthioadamantane
SpectraBase Compound ID EkR85QRaPvk
InChI InChI=1S/C17H20FNO2S/c18-16-8-12-6-13(9-16)17(11-19(20)21,14(7-12)10-16)22-15-4-2-1-3-5-15/h1-5,12-14H,6-11H2/t12-,13-,14+,16-,17?
InChIKey JEWDYPMFVQPHCK-WVQPCFLXSA-N
Mol Weight 321.41 g/mol
Molecular Formula C17H20FNO2S
Exact Mass 321.119878 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Bh1rDJq4VLq
Name (E)-5-Fluoro-2-nitromethyl-2-phenylthioadamantane
Comments Less than 3 mono-isotopic peaks
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Formula C17H20FNO2S
InChI InChI=1S/C17H20FNO2S/c18-16-8-12-6-13(9-16)17(11-19(20)21,14(7-12)10-16)22-15-4-2-1-3-5-15/h1-5,12-14H,6-11H2/t12-,13-,14+,16-,17?
InChIKey JEWDYPMFVQPHCK-WVQPCFLXSA-N
Molecular Weight 321.410 g/mol
SMILES [C@@]12(C([C@@]3(C[C@](C[C@@](C2)(C3)[H])(C1)F)[H])(Sc1ccccc1)CN(=O)=O)[H]
SPLASH splash10-03di-0900000000-b9a5717ea51f0c16ea14
Source of Spectrum J-66-1990-17
Synonyms (Z)-5-Fluoro-2-nitromethyl-2-phenylthioadamantane 1-fluoro-4-(nitromethyl)-4-(phenylsulfanyl)adamantane 5-fluoro-2-(nitromethyl)-2-adamantyl phenyl sulfide
Wiley ID 1534863