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4-(trans-2-Iodocyclohextyl)-8-methoxy-[1]benzopyran-2-one
SpectraBase Compound ID FrTFa5NkppG
InChI InChI=1S/C16H17IO4/c1-20-12-8-4-6-10-13(9-5-2-3-7-11(9)17)14(18)16(19)21-15(10)12/h4,6,8-9,11,18H,2-3,5,7H2,1H3/t9-,11-/m0/s1
InChIKey JTIJANWTCAKJFT-ONGXEEELSA-N
Mol Weight 400.21 g/mol
Molecular Formula C16H17IO4
Exact Mass 400.017154 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GVaYRqBkVoB
Name 4-(trans-2-Iodocyclohextyl)-8-methoxy-[1]benzopyran-2-one
Comments Less than 3 mono-isotopic peaks
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Formula C16H17IO4
InChI InChI=1S/C16H17IO4/c1-20-12-8-4-6-10-13(9-5-2-3-7-11(9)17)14(18)16(19)21-15(10)12/h4,6,8-9,11,18H,2-3,5,7H2,1H3/t9-,11-/m0/s1
InChIKey JTIJANWTCAKJFT-ONGXEEELSA-N
Molecular Weight 400.212 g/mol
SMILES OC=1C(Oc2c(C1[C@@]1([C@@](I)(CCCC1)[H])[H])cccc2OC)=O
SPLASH splash10-00di-0090000000-9af634ed14b987e4f93f
Source of Spectrum KC-0-2841-35
Synonyms 3-Hydroxy-4-(trans-2-Iodocyclohexyl)-8-methoxy-[1]benzopyran-2-one 3-hydroxy-4-[(1R,2S)-2-iodocyclohexyl]-8-methoxy-2H-chromen-2-one
Wiley ID 780267