Debug Info

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4UBQjTIvBOq
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4UBQjTIvBOq
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Dimethyl (2S)-2-Hydroxy-2-[(4-methylphenyl)sulfenylmethyl]hexanedioate
SpectraBase Compound ID KTh0wDhaSt3
InChI InChI=1S/C16H22O5S/c1-12-6-8-13(9-7-12)22-11-16(19,15(18)21-3)10-4-5-14(17)20-2/h6-9,19H,4-5,10-11H2,1-3H3/t16-/m1/s1
InChIKey NBKXLGCUHLXOCL-MRXNPFEDSA-N
Mol Weight 326.41 g/mol
Molecular Formula C16H22O5S
Exact Mass 326.118795 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4UBQjTIvBOq
Name Dimethyl (2S)-2-Hydroxy-2-[(4-methylphenyl)sulfenylmethyl]hexanedioate
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H22O5S
InChI InChI=1S/C16H22O5S/c1-12-6-8-13(9-7-12)22-11-16(19,15(18)21-3)10-4-5-14(17)20-2/h6-9,19H,4-5,10-11H2,1-3H3/t16-/m1/s1
InChIKey NBKXLGCUHLXOCL-MRXNPFEDSA-N
Molecular Weight 326.407 g/mol
SMILES O[C@@](C(=O)OC)(CSc1ccc(cc1)C)CCCC(=O)OC
SPLASH splash10-000i-2902000000-115098f6ff28aa362a9d
Source of Spectrum F4-40-2107-6
Synonyms (2S)-2-hydroxy-2-[[(4-methylphenyl)thio]methyl]hexanedioic acid dimethyl ester Dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate Dimethyl (2S)-2-hydroxy-2-(p-tolylsulfanylmethyl)hexanedioate Dimethyl (2S)-2-[(4-methylphenyl)sulfanylmethyl]-2-oxidanyl-hexanedioate
Wiley ID 1670744
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