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2-(1-methylsulfanyldocosyl)-4-(1-methylsulfanylhexyl)thietane
SpectraBase Compound ID DwVt9RAXomT
InChI InChI=1S/C33H66S3/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(35-4)33-29-32(36-33)30(34-3)27-25-8-6-2/h30-33H,5-29H2,1-4H3
InChIKey JHEBRDSGTWRLLB-UHFFFAOYSA-N
Mol Weight 559.1 g/mol
Molecular Formula C33H66S3
Exact Mass 558.432666 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID ARrrUXECWMU
Name 2-(1-methylsulfanyldocosyl)-4-(1-methylsulfanylhexyl)thietane
Carrier Gas Helium
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Formula C33H66S3
GC Oven Program Oven temp 320oC, Splitless injector
InChI InChI=1S/C33H66S3/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(35-4)33-29-32(36-33)30(34-3)27-25-8-6-2/h30-33H,5-29H2,1-4H3
InChIKey JHEBRDSGTWRLLB-UHFFFAOYSA-N
Instrument Name Agilent 6890-5973
Ionization Type EI
Literature Reference DOI 10.1002/rcm.9228
Molecular Weight 559.071 g/mol
SMILES C(C1SC(C1)C(SC)CCCCCCCCCCCCCCCCCCCCC)(CCCCC)SC
SPLASH splash10-0bvi-9744410000-a3afb8e74587d6638f27
Source of Spectrum RCM-36-SM7-Fig S6 c
Wiley ID 1879677