Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)

Chemical Information

molecular Image
InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-5-7-10(8-6-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
SMILES CCOC(=O)c1ccc(cc1)C(=O)OCC
InChI Key ONIHPYYWNBVMID-UHFFFAOYSA-N
Molecular Formula C12H14O4
Exact Mass 222.237 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ONIHPYYWNBVMID-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/ONIHPYYWNBVMID-UHFFFAOYSA-N/CHMO0000498
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-06-15
Related Molecule
  • diethyl benzene-1,4-dicarboxylate
    • Field Value
    Measurement Technique high-resolution mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    12483 PubChem
    ZINC000001695304 ZINC
    N97X85L3CD FDA SRS
    DTXSID8060909 EPA CompTox Dashboard
    J38.974I Nikkaji
    DETEPH CCDC
    150079 Brenda
    CB7746112 ChemicalBook
    SCHEMBL87450 SureChEMBL
    14773596 PubChem: Thomson Pharma
    718038 eMolecules
    221949 Brenda
    636-09-9 ACToR
    The data in this table is sourced from UniChem at EBI.