Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)

Chemical Information

molecular Image
InChI InChI=1S/C13H22O3/c1-2-3-4-5-6-7-10-13(16)11(14)8-9-12(13)15/h8-9,11,14,16H,2-7,10H2,1H3/t11-,13+/m0/s1
SMILES CCCCCCCC[C@@]1(O)[C@@H](O)C=CC1=O
InChI Key JXWCYSWFMBGJJE-WCQYABFASA-N
Molecular Formula C13H22O3
Exact Mass 226.312 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JXWCYSWFMBGJJE-WCQYABFASA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/JXWCYSWFMBGJJE-WCQYABFASA-N/CHMO0000498
Version
Author Toni Ditfe
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-11-16
Related Molecule
  • (4S,5R)-4,5-dihydroxy-5-octylcyclopent-2-en-1-one
    • Field Value
    Measurement Technique high-resolution mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    165416626 PubChem
    The data in this table is sourced from UniChem at EBI.