Dataset

Benflurorex; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA001621 contains the MS mass spectrum of Benflurorex with the InChIkey CJAVTWRYCDNHSM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
SMILES CC(NCCOC(=O)c(c2)cccc2)Cc(c1)cc(cc1)C(F)(F)F
InChI Key CJAVTWRYCDNHSM-UHFFFAOYSA-N
Molecular Formula C19H20F3NO2
Exact Mass 351.145 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-WA001621
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD009068 ProbesDrugs
    LSM-4365 LINCS
    15447380 PubChem: Thomson Pharma
    SCHEMBL163648 SureChEMBL
    23602-78-0 ACToR
    535366 eMolecules
    MCULE-6007979832 Mcule
    2318 PubChem
    CHEMBL400599 ChEMBL
    HMDB0248949 Human Metabolome Database
    93826 ChEBI
    DTXSID5048471 EPA CompTox Dashboard
    J20.616D Nikkaji
    DB09022 DrugBank
    307 DrugCentral
    403FO0NQG3 FDA SRS
    BENFLUOREX clinicaltrials
    BENFLUOREX rxnorm
    22395601 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.