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N-Des[2-(2-hydroxyethoxy)ethyl] quetiapine
SpectraBase Compound ID HW9AVEKd8jZ
InChI InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKey JLOAJISUHPIQOX-UHFFFAOYSA-N
Mol Weight 295.4 g/mol
Molecular Formula C17H17N3S
Exact Mass 295.114319 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5V4N4HdZtA0
Name Quetiapine-M (Desalkyl)
CAS Registry Number 5747-48-8
Classification Pharmaceutical drug metabolite
Comments Spectrum verified by crosschecking against external libraries (two reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 295.114318733 u
Formula C17H17N3S
InChI InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChIKey JLOAJISUHPIQOX-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 295.404 g/mol
Nominal Mass 295 u
Quality 991
Retention Index 2468
SMILES C=1(C2=C(SC=3C(N1)=CC=CC3)C=CC=C2)N1CCNCC1
SPLASH splash10-01t9-1290000000-efe6634b5625d473b526
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms Norquetiapine 11-(piperazin-1-yl)dibenzo[b,f][1,4]thiazepine
Technique GC/MS
Wiley ID DD2024_032491