Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C18H16O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10,15,19H,1-2H3
SMILES COC(=O)c1ccc(cc1)C(=O)C(c1ccc(cc1)C(=O)OC)O
InChI Key XFRIKHRKYHJNTP-UHFFFAOYSA-N
Molecular Formula C18H16O6
Exact Mass 328.316 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XFRIKHRKYHJNTP-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source https://www.chemotion-repository.net/inchikey/XFRIKHRKYHJNTP-UHFFFAOYSA-N/CHMO0000470.1
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
  • methyl 4-[1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]benzoate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10777249 surechembl
    14121886 pubchem
    Molport-049-201-896 molport
    The data in this table is sourced from UniChem at EBI.