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Bencyclane-M (HO-oxo-) HYAC
SpectraBase Compound ID DiqT00qEXjz
InChI InChI=1S/C16H20O4/c1-12(17)20-16(10-13-6-3-2-4-7-13)9-5-8-14(18)15(19)11-16/h2-4,6-7,14,18H,5,8-11H2,1H3
InChIKey PBNQLGNONLNYGO-UHFFFAOYSA-N
Mol Weight 276.33 g/mol
Molecular Formula C16H20O4
Exact Mass 276.136159 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9TfWOcQAIkg
Name Bencyclane-M (HO-oxo-) HYAC
Classification Vasodilator
Comments Structure comment: Wiggly bond = unknown position of substituent
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Exact Mass 276.136159120 u
Formula C16H20O4
InChI InChI=1S/C16H20O4/c1-12(17)20-16(10-13-6-3-2-4-7-13)9-5-8-14(18)15(19)11-16/h2-4,6-7,14,18H,5,8-11H2,1H3
InChIKey PBNQLGNONLNYGO-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 276.332 g/mol
SMILES c1(ccccc1)CC1(CCCC(O)C(=O)C1)OC(C)=O
SPLASH splash10-0a4i-1950000000-cd4c61a9551b3b02ad15
Sample Comments The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database.
Sample Preparation Procedure Detected: UHYAC
Source of Spectrum H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Technique GC/MS
Wiley ID MMPW6e_2319