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[1-(Phenylethynyl)cyclohexyl] (p-Tolyl) Sulfide
SpectraBase Compound ID 9xhMEDd5OnI
InChI InChI=1S/C21H22S/c1-18-10-12-20(13-11-18)22-21(15-6-3-7-16-21)17-14-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,15-16H2,1H3
InChIKey CZWCKTKHZWTCLM-UHFFFAOYSA-N
Mol Weight 306.47 g/mol
Molecular Formula C21H22S
Exact Mass 306.144222 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GInfqIvI9wi
Name [1-(Phenylethynyl)cyclohexyl] (p-Tolyl) Sulfide
Appearance Colorless oil
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Formula C21H22S
InChI InChI=1S/C21H22S/c1-18-10-12-20(13-11-18)22-21(15-6-3-7-16-21)17-14-19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,15-16H2,1H3
InChIKey CZWCKTKHZWTCLM-UHFFFAOYSA-N
Instrument Name Agilent 6890N/5973/Thermo 1300GC-ISQ 7015
Ionization Type EI
Literature Reference DOI 10.1021/acs.joc.1c00333
Molecular Weight 306.467 g/mol
Reported Formula C21H22S
SMILES C1(C#Cc2ccccc2)(Sc2ccc(cc2)C)CCCCC1
SPLASH splash10-0ar3-3902000000-c0581981fda7c4577a21
Source of Spectrum JOC-86-7084-4ia
Thin-Layer Chromatography Rf = 0.59 (hexane)
Wiley ID 1867716