Dataset

Dothiepin; LC-ESI-Q; MS; POS; 75 V, 90 V

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

Chemical Information

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
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-N,N-dimethylpropan-1-amine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL108947 ChEMBL
    36802 ChEBI
    CZ377VWX9P FDA SRS
    LSM-42984 LINCS
    429518 BindingDB
    7549 Guide to Pharmacology
    J524.977E Nikkaji
    J524.976G Nikkaji
    ZINC000000001329 ZINC
    5282426 PubChem
    15072552 PubChem: Thomson Pharma
    SCHEMBL34482 SureChEMBL
    PD009013 ProbesDrugs
    901793 eMolecules
    DTXSID90873548 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.