Dataset

2-Isopropylthioxanthone; LC-ESI-QTOF; MS2; CE: Ramp 20.0-30.0 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU246506 contains the MS2 mass spectrum of 2-Isopropylthioxanthone with the InChIkey KTALPKYXQZGAEG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
SMILES CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1
InChI Key KTALPKYXQZGAEG-UHFFFAOYSA-N
Molecular Formula C16H14OS
Exact Mass 254.077 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU246506
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MetadataPublished 2019-04-08
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-9643064565 Mcule
    20208178 NMRShiftDB
    ZINC000004018711 ZINC
    2726080 eMolecules
    5495-84-1 ACToR
    SCHEMBL41594 SureChEMBL
    79633 PubChem
    PD158958 ProbesDrugs
    15196846 PubChem: Thomson Pharma
    54KUS6SE2T FDA SRS
    BIYQUY CCDC
    CHEMBL3184930 ChEMBL
    J210.557H Nikkaji
    DTXSID1044691 EPA CompTox Dashboard
    CB3702402 ChemicalBook
    The data in this table is sourced from UniChem at EBI.