Dataset

METHYL 5-METHYLTHIO-3-OXOPENTANOATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP007275 contains the MS mass spectrum of METHYL 5-METHYLTHIO-3-OXOPENTANOATE with the InChIkey BUQCLWBTCPWQHB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H12O3S/c1-10-7(9)5-6(8)3-4-11-2/h3-5H2,1-2H3
SMILES COC(=O)CC(=O)CCSC
InChI Key BUQCLWBTCPWQHB-UHFFFAOYSA-N
Molecular Formula C7H12O3S
Exact Mass 176.051 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP007275
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • methyl 5-methylsulfanyl-3-oxopentanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL116151 chembl
    11451995 surechembl
    44344525 pubchem
    The data in this table is sourced from UniChem at EBI.