Debug Info

object
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_id
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BM9r7EIpig9
spectrumID
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BM9r7EIpig9
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specType
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Mass Spectrum (GC)
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Hexanal, 3-mercapto-
SpectraBase Compound ID KAaCuNi4rAN
InChI InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
InChIKey MMODARXIJRCRGL-UHFFFAOYSA-N
Mol Weight 132.22 g/mol
Molecular Formula C6H12OS
Exact Mass 132.060886 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BM9r7EIpig9
Name Hexanal, 3-mercapto-
CAS Registry Number 51755-72-7
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C6H12OS
InChI InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
InChIKey MMODARXIJRCRGL-UHFFFAOYSA-N
Literature Reference DOI 10.1002/ffj.2094
Molecular Weight 132.221 g/mol
SMILES SC(CC=O)CCC
SPLASH splash10-059x-9100000000-c3023d83cf6742136437
Source of Spectrum FF-27-142-XIII
Synonyms 3-Mercaptohexanal 3-Sulfanylhexanal
Wiley ID 1775560
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