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3-((3RS,6RS)-3-methyl-2-oxo-6-(prop-1-en-2-yl)cycloheptyl)butanenitrile
SpectraBase Compound ID H2wlpdlFXJ4
InChI InChI=1S/C15H23NO/c1-10(2)13-6-5-12(4)15(17)14(9-13)11(3)7-8-16/h11-14H,1,5-7,9H2,2-4H3/t11?,12-,13-,14?/m1/s1
InChIKey GLGBTWYEUUAKOQ-CEUNDQEZSA-N
Mol Weight 233.35 g/mol
Molecular Formula C15H23NO
Exact Mass 233.177964 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AhmHNY7t8MQ
Name 3-((3RS,6RS)-3-methyl-2-oxo-6-(prop-1-en-2-yl)cycloheptyl)butanenitrile
Appearance Yellow oil
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Formula C15H23NO
InChI InChI=1S/C15H23NO/c1-10(2)13-6-5-12(4)15(17)14(9-13)11(3)7-8-16/h11-14H,1,5-7,9H2,2-4H3/t11?,12-,13-,14?/m1/s1
InChIKey GLGBTWYEUUAKOQ-CEUNDQEZSA-N
Instrument Name Agilent 7890A-5975C or Thermo Scientific Trace 1310-TSQ 8000 Evo
Ionization Type EI
Literature Reference DOI 10.1002/hlca.202000129
Molecular Weight 233.355 g/mol
Reported Formula C15H23NO
SMILES C1[C@@](C(=C)C)(CC(C(CC#N)C)C(=O)[C@](C)(C1)[H])[H]
SPLASH splash10-03di-9600000000-672c50f8ea247dec95b7
Sample Comments major diastereomer, dr = 7:43
Source of Spectrum H-103-SM14-10
Wiley ID 1856282