Dataset

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

This MassBank record with Accession MSBNK-Waters-WA000370 contains the MS mass spectrum of Efavirenz with the InChIkey XPOQHMRABVBWPR-ZDUSSCGKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
SMILES Clc(c3)cc(c(c3)1)C(C#CC(C2)C2)(OC(=O)N1)C(F)(F)F
InChI Key XPOQHMRABVBWPR-ZDUSSCGKSA-N
Molecular Formula C14H9ClF3NO2
Exact Mass 315.027 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-WA000370
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MetadataPublished 2016-01-19
Related Molecule
  • (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00625 drugbank
    CHEBI:119486 chebi
    EFZ rcsb_pdb
    CHEMBL223228 chembl
    37762 surechembl
    64139 pubchem
    JE6H2O27P8 fdasrs
    EFZ - Ideal conformer pdbe
    PD003010 probes_and_drugs
    AJEYAQ CCDC
    1704 brenda
    186543 brenda
    42381 brenda
    HMDB0014763 hmdb
    Molport-003-983-924 molport
    Molport-051-608-175 molport
    989 drugcentral
    2483 bindingdb
    The data in this table is sourced from UniChem at EBI.