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object
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_id
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JdTQVneYu2z
spectrumID
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JdTQVneYu2z
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131072
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analyticalTechnique
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Mass Spectrum (GC)
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compound
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(1S,2S,4R,8S)-2,4-dimethoxy-2-[(methylthio)methyl]-3-oxo-8-bicyclo[2.2.2]oct-5-enecarboxylic acid ethyl ester
SpectraBase Compound ID 40rvsj0Q8ja
InChI InChI=1S/C15H22O5S/c1-5-20-12(16)11-8-10-6-7-14(11,18-2)13(17)15(10,19-3)9-21-4/h6-7,10-11H,5,8-9H2,1-4H3/t10-,11-,14-,15+/m1/s1
InChIKey XDRATRYKIQMSEP-FKGLVLAHSA-N
Mol Weight 314.4 g/mol
Molecular Formula C15H22O5S
Exact Mass 314.118795 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JdTQVneYu2z
Name (1S,2S,4R,8S)-2,4-dimethoxy-2-[(methylthio)methyl]-3-oxo-8-bicyclo[2.2.2]oct-5-enecarboxylic acid ethyl ester
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C15H22O5S
InChI InChI=1S/C15H22O5S/c1-5-20-12(16)11-8-10-6-7-14(11,18-2)13(17)15(10,19-3)9-21-4/h6-7,10-11H,5,8-9H2,1-4H3/t10-,11-,14-,15+/m1/s1
InChIKey XDRATRYKIQMSEP-FKGLVLAHSA-N
Molecular Weight 314.396 g/mol
SMILES [C@]12(C([C@](OC)(CSC)[C@](C=C2)(C[C@@]1(C(=O)OCC)[H])[H])=O)OC
SPLASH splash10-000i-0090000000-498f18789c181529de4f
Source of Spectrum KC-0-567-8
Synonyms (1S,2S,4R,8S)-3-keto-2,4-dimethoxy-2-[(methylthio)methyl]bicyclo[2.2.2]oct-5-ene-8-carboxylic acid ethyl ester Ethyl (1S,2S,4R,8S)-2,4-dimethoxy-2-(methylsulfanylmethyl)-3-oxidanylidene-bicyclo[2.2.2]oct-5-ene-8-carboxylate Ethyl (1S,2S,4R,8S)-2,4-dimethoxy-2-(methylsulfanylmethyl)-3-oxo-bicyclo[2.2.2]oct-5-ene-8-carboxylate
Wiley ID 787511
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