SpectraBase Spectrum ID |
JHcOSYQEx0a |
Name |
Doxepine |
CAS Registry Number |
1668-19-5 |
Classification |
Pharmaceutical drug, antidepressant |
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 |
279.162314299 u |
Formula |
C19H21NO |
InChI |
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- |
InChIKey |
ODQWQRRAPPTVAG-BOPFTXTBSA-N |
Ionization Type |
Electron Ionization (EI) |
Molecular Weight |
279.383 g/mol |
Nominal Mass |
279 u |
Quality |
993 |
Retention Index |
2218 |
SMILES |
C=12\C(C3=C(OCC2=CC=CC1)C=CC=C3)=C\CCN(C)C |
SPLASH |
splash10-0a4i-9100000000-fc802803f1d92ef3f7e4 |
Source of Spectrum |
DigiLab GmbH (C) 2024 |
Synonyms |
3-(Dibenz[b,e]oxepin-11-(6H)-ylidene)-N,N-dimethylpropylamine |
Technique |
GC/MS |
Wiley ID |
DD2024_001249 |