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[(1R,6S)-6-hydroxy-2-iodo-cyclohex-2-en-1-yl] 4-nitrobenzoate
SpectraBase Compound ID 9KJVZxdOpb5
InChI InChI=1S/C13H12INO5/c14-10-2-1-3-11(16)12(10)20-13(17)8-4-6-9(7-5-8)15(18)19/h2,4-7,11-12,16H,1,3H2/t11-,12-/m0/s1
InChIKey OLSSZJVEMNVLQQ-RYUDHWBXSA-N
Mol Weight 389.15 g/mol
Molecular Formula C13H12INO5
Exact Mass 388.976017 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7SjmkZdqq2j
Name [(1R,6S)-6-hydroxy-2-iodo-cyclohex-2-en-1-yl] 4-nitrobenzoate
Appearance Dark yellow sticky gum
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Formula C13H12INO5
InChI InChI=1S/C13H12INO5/c14-10-2-1-3-11(16)12(10)20-13(17)8-4-6-9(7-5-8)15(18)19/h2,4-7,11-12,16H,1,3H2/t11-,12-/m0/s1
InChIKey OLSSZJVEMNVLQQ-RYUDHWBXSA-N
Instrument Name AUTOSPEC or Kratos Analytical Concept ISQ
Ionization Type EI
Literature Reference DOI 10.3998/ark.5550190.0005.a07
Molecular Weight 389.145 g/mol
Optical Rotation [a]D = +24.8 (c = 0.8)
SMILES O[C@]1(CCC=C([C@@]1(OC(c1ccc(cc1)[N+]([O-])=O)=O)[H])I)[H]
SPLASH splash10-0udi-0920000000-9fbd30220d5916adc84c
Source of Spectrum ARK-2004-63-17
Thin-Layer Chromatography Rf = 0.7 (diethyl ether)
Wiley ID 1875778