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5-[trans-2-(2-Bromophenylsulfanyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SpectraBase Compound ID 2AjgXMg7BTA
InChI InChI=1S/C18H21BrO4S/c1-18(2)22-16(20)15(17(21)23-18)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)19/h4,6,8,10-11,13,15H,3,5,7,9H2,1-2H3/t11-,13-/m0/s1
InChIKey GFSHADWTMNNQIZ-AAEUAGOBSA-N
Mol Weight 413.33 g/mol
Molecular Formula C18H21BrO4S
Exact Mass 412.034393 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HRqWdc4bnxN
Name 5-[trans-2-(2-Bromophenylsulfanyl)cyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
Alternate Name(s) 5-{(1R,2S)-2-[(2-bromophenyl)sulfanyl]cyclohexyl}-2,2-dimethyl-1,3-dioxane-4,6-dione
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H21BrO4S
InChI InChI=1S/C18H21BrO4S/c1-18(2)22-16(20)15(17(21)23-18)11-7-3-5-9-13(11)24-14-10-6-4-8-12(14)19/h4,6,8,10-11,13,15H,3,5,7,9H2,1-2H3/t11-,13-/m0/s1
InChIKey GFSHADWTMNNQIZ-AAEUAGOBSA-N
Molecular Weight 413.326 g/mol
SMILES C1(C(C(=O)OC(O1)(C)C)[C@@]1([C@@](Sc2c(Br)cccc2)(CCCC1)[H])[H])=O
SPLASH splash10-0a4i-8910000000-169d73df664da96d48b6
Source of Spectrum KC-61-4377-6
Wiley ID 1628956