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Benzoctamine-M isomer-1 2AC
SpectraBase Compound ID IAQY7TAW6r2
InChI InChI=1S/C21H21NO3/c1-13(23)22-12-21-10-9-16(17-5-3-4-6-19(17)21)18-8-7-15(11-20(18)21)25-14(2)24/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,23)
InChIKey ORVLTAXFMYYQSW-UHFFFAOYSA-N
Mol Weight 335.4 g/mol
Molecular Formula C21H21NO3
Exact Mass 335.152144 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 89WHg0QxQXd
Name Benzoctamine-M isomer-2 2AC
Classification Tranquilizer
Comments Structure comment: Wiggly bond = unknown position of substituent
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Exact Mass 335.152143537 u
Formula C21H21NO3
InChI InChI=1S/C21H21NO3/c1-13(23)22-12-21-10-9-16(17-5-3-4-6-19(17)21)18-8-7-15(11-20(18)21)25-14(2)24/h3-8,11,16H,9-10,12H2,1-2H3,(H,22,23)
InChIKey ORVLTAXFMYYQSW-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 335.403 g/mol
SMILES c12c(C3(CCC1c1c3cccc1)CNC(C)=O)cc(cc2)OC(C)=O
SPLASH splash10-014i-1391000000-7140448ebec4ddddd9ec
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
Synonyms Benzoctamine-M (nor-HO-) isomer-2 2AC
Technique GC/MS
Wiley ID MMPW6e_1248