Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C13H16O3/c1-10-6-8-11(9-7-10)12(14)4-3-5-13(15)16-2/h6-9H,3-5H2,1-2H3
SMILES COC(=O)CCCC(=O)c1ccc(cc1)C
InChI Key ZDNCBAZITMJOTD-UHFFFAOYSA-N
Molecular Formula C13H16O3
Exact Mass 220.264 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZDNCBAZITMJOTD-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/ZDNCBAZITMJOTD-UHFFFAOYSA-N/CHMO0000470
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-05-03
Related Molecule
  • methyl 5-(4-methylphenyl)-5-oxopentanoate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16180178 PubChem: Thomson Pharma
    11106885 PubChem
    MCULE-5954384516 Mcule
    J409.482D Nikkaji
    ZINC000038252337 ZINC
    The data in this table is sourced from UniChem at EBI.