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(1S*,3R*,6R*,7S*,9S*)-9-(4-bromobutanoyloxymethyl)-4-oxatricyclo[4.2.1.0(3,7)]nonan-5-one
SpectraBase Compound ID CFsm2MXWrxx
InChI InChI=1S/C13H17BrO4/c14-3-1-2-11(15)17-6-9-7-4-8-10(5-7)18-13(16)12(8)9/h7-10,12H,1-6H2/t7-,8-,9-,10-,12-/m0/s1
InChIKey QFIUMOCFIFFWNK-NDCWEZFPSA-N
Mol Weight 317.18 g/mol
Molecular Formula C13H17BrO4
Exact Mass 316.031022 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 19BCWkB1rU
Name (1S*,3R*,6R*,7S*,9S*)-9-(4-bromobutanoyloxymethyl)-4-oxatricyclo[4.2.1.0(3,7)]nonan-5-one
Appearance Colourless viscous oil
Carrier Gas Helium (1.4 ml/min)
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Exact Mass 316.031022023 u
Formula C13H17BrO4
GC Column Macherey-Nagel Optima delta-3 (20 m x 0.25 mm, film thickness 0.25 micrometer)
GC Oven Program Oven temp 280oC
InChI InChI=1S/C13H17BrO4/c14-3-1-2-11(15)17-6-9-7-4-8-10(5-7)18-13(16)12(8)9/h7-10,12H,1-6H2/t7-,8-,9-,10-,12-/m0/s1
InChIKey QFIUMOCFIFFWNK-NDCWEZFPSA-N
Inlet Type Split
Instrument Name Finnigan Trace GC/MS
Ionization Type EI
Literature Reference DOI 10.1002/anie.201604950
Molecular Weight 317.179 g/mol
Quality 173
Reported Formula C13H17(79)BrO4
SMILES [C@@]12([C@@]3(C[C@@](C2)([C@@]([C@]3(C(=O)O1)[H])(COC(CCCBr)=O)[H])[H])[H])[H]
SPLASH splash10-0m93-5910000000-03eebc1d2a82b8881e76
Source of Spectrum ACI-55-SM7-2e (DOI: 10.1002/anie.201604950)
Wiley ID 1899222