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Quetiapine

View entire compound with spectra: 1 MS (GC)

Quetiapine
SpectraBase Compound ID 5QdsYMQLXLn
InChI InChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey VRHJBWUIWQOFLF-WLHGVMLRSA-N
Mol Weight 499.58 g/mol
Molecular Formula C25H29N3O6S
Exact Mass 499.177707 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GfBbffpOKU7
Name Quetiapine
Catalog Number 22603
CAS Registry Number 111974-72-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H29N3O6S
InChI InChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey VRHJBWUIWQOFLF-WLHGVMLRSA-N
Molecular Weight 499.582 g/mol
SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2.OC(\C=C\C(O)=O)=O
SPLASH splash10-08fr-3490000000-5e6c35e64b2132c5a0c5
Source of Spectrum CAY-2023-748-0
Wiley ID 1888707