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Emedastine
SpectraBase Compound ID 3MAGWiCfU2U
InChI InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKey KBUZBQVCBVDWKX-UHFFFAOYSA-N
Mol Weight 302.42 g/mol
Molecular Formula C17H26N4O
Exact Mass 302.210661 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 5UPmVzgGm0
Name Emedastine MS2
Comments F: ITMS + c ESI d w Full ms2 303.10
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Formula C17H26N4O
InChI InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKey KBUZBQVCBVDWKX-UHFFFAOYSA-N
Ion Polarity P
Ionization Type ESI
SMILES C1=C2C(=CC=C1)N=C(N2CCOCC)N1CCCN(CC1)C
Sample Comments The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database.
Sample Description Analyte Type: Parent
Source of Spectrum Maurer/Wissenbach/Weber, Saarland University
Spectrum Type ms2
Technique ITMS