| SpectraBase Spectrum ID |
2o6rDRKI47k |
| Name |
Quetiapine-M (CO2H) ME |
| Classification |
Pharmaceutical drug metabolite derivative |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
411.161662848 u |
| Formula |
C22H25N3O3S |
| InChI |
InChI=1S/C22H25N3O3S/c1-27-21(26)16-28-15-14-24-10-12-25(13-11-24)22-17-6-2-4-8-19(17)29-20-9-5-3-7-18(20)23-22/h2-9H,10-16H2,1H3 |
| InChIKey |
BJLADZUOVAAFPH-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
411.520 g/mol |
| Nominal Mass |
411 u |
| Quality |
926 |
| Retention Index |
3245 |
| SMILES |
C=1(C2=C(SC=3C(N1)=CC=CC3)C=CC=C2)N1CCN(CC1)CCOCC(OC)=O |
| SPLASH |
splash10-03k9-4691000000-880768bd1502c641a597 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl (2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)acetate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_009300 |
