Dataset

Isoprothiolane; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01127701 contains the MS2 mass spectrum of Isoprothiolane with the InChIkey UFHLMYOGRXOCSL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
SMILES CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
InChI Key UFHLMYOGRXOCSL-UHFFFAOYSA-N
Molecular Formula C12H18O4S2
Exact Mass 290.065 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01127701
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MetadataPublished 2023-04-27
Related Molecule
  • dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:6047 chebi
    CHEMBL35280 chembl
    71267 surechembl
    39681 pubchem
    88HCS898G6 fdasrs
    PD075182 probes_and_drugs
    FAXQOL CCDC
    HMDB0031779 hmdb
    Molport-019-997-880 molport
    The data in this table is sourced from UniChem at EBI.