Dataset

Dothiepin

This MassBank record with Accession MSBNK-Waters-WA001292 contains the MS mass spectrum of Dothiepin with the InChIkey PHTUQLWOUWZIMZ-BOPFTXTBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H21NS/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-
SMILES CN(C)CCC=C(c21)c(c3)c(ccc3)SCc(cccc2)1
InChI Key PHTUQLWOUWZIMZ-BOPFTXTBSA-N
Molecular Formula C19H21NS
Exact Mass 295.139 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001292
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:47:31.739809
MetadataModified 2024-01-11T22:47:31.928359
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
36802 ChEBI
CHEMBL108947 ChEMBL
901793 eMolecules
5282426 PubChem
15072552 PubChem: Thomson Pharma
SCHEMBL34482 SureChEMBL
PD009013 ProbesDrugs
7549 Guide to Pharmacology
J524.976G Nikkaji
J524.977E Nikkaji
DTXSID90873548 EPA CompTox Dashboard
CZ377VWX9P FDA SRS
ZINC000000001329 ZINC
429518 BindingDB
LSM-42984 LINCS
The data in this table is sourced from UniChem at EBI.