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Methyl (2Z,1'S,2'R,3'S)-3-[2'-cyano-3'-diethoxymethyl-2'-[(4-methylphenyl)sulfinyl]cyclopropyl]acrylate
SpectraBase Compound ID 68osffPmbmh
InChI InChI=1S/C20H25NO5S/c1-5-25-19(26-6-2)18-16(11-12-17(22)24-4)20(18,13-21)27(23)15-9-7-14(3)8-10-15/h7-12,16,18-19H,5-6H2,1-4H3/b12-11-/t16-,18-,20+,27?/m0/s1
InChIKey OPJHWGDMOLPWMY-QHHDJISMSA-N
Mol Weight 391.48 g/mol
Molecular Formula C20H25NO5S
Exact Mass 391.145344 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BFQyaSitnpY
Name Methyl (2Z,1'S,2'R,3'S)-3-[2'-cyano-3'-diethoxymethyl-2'-[(4-methylphenyl)sulfinyl]cyclopropyl]acrylate
Appearance Yellow oil
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Formula C20H25NO5S
InChI InChI=1S/C20H25NO5S/c1-5-25-19(26-6-2)18-16(11-12-17(22)24-4)20(18,13-21)27(23)15-9-7-14(3)8-10-15/h7-12,16,18-19H,5-6H2,1-4H3/b12-11-/t16-,18-,20+,27?/m0/s1
InChIKey OPJHWGDMOLPWMY-QHHDJISMSA-N
Ionization Type EI
Literature Reference DOI 10.3998/ark.5550190.0006.618
Molecular Weight 391.482 g/mol
SMILES [C@]1([C@@]([C@@]1(\C=C/C(OC)=O)[H])(C(OCC)OCC)[H])(S(=O)c1ccc(cc1)C)C#N
SPLASH splash10-0gw0-0930000000-35d523afcdd579ceff9e
Sample Comments diastereoisomeric mixture
Source of Spectrum ARK-2005-218-2a
Wiley ID 1871048