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Coumatetralyl isomer-1 ET
SpectraBase Compound ID AQArEbISmws
InChI InChI=1S/C21H20O3/c1-2-23-20-17-11-5-6-13-18(17)24-21(22)19(20)16-12-7-9-14-8-3-4-10-15(14)16/h3-6,8,10-11,13,16H,2,7,9,12H2,1H3
InChIKey JJAOTQFCEJHSOY-UHFFFAOYSA-N
Mol Weight 320.39 g/mol
Molecular Formula C21H20O3
Exact Mass 320.141245 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3oPr2LnW0u
Name Coumatetralyl isomer-2 ET
Classification Anticoagulant Rodenticide
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Exact Mass 320.141244501 u
Formula C21H20O3
InChI InChI=1S/C21H20O3/c1-2-23-20-17-11-5-6-13-18(17)24-21(22)19(20)16-12-7-9-14-8-3-4-10-15(14)16/h3-6,8,10-11,13,16H,2,7,9,12H2,1H3
InChIKey JJAOTQFCEJHSOY-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 320.388 g/mol
SMILES c1ccc2C(=C(C(Oc2c1)=O)C1c2c(CCC1)cccc2)OCC
SPLASH splash10-00bc-2931000000-e7f698f3bd0ef1cf8104
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.
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_4801