Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C16H13IO4/c1-20-15(18)11-5-3-10(4-6-11)13-8-7-12(9-14(13)17)16(19)21-2/h3-9H,1-2H3
SMILES COC(=O)c1ccc(cc1)c1ccc(cc1I)C(=O)OC
InChI Key ONIUKMSKPOWDMZ-UHFFFAOYSA-N
Molecular Formula C16H13IO4
Exact Mass 396.176 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ONIUKMSKPOWDMZ-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/ONIUKMSKPOWDMZ-UHFFFAOYSA-N/CHMO0000470
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-08-06
Related Molecule
  • methyl 3-iodo-4-(4-methoxycarbonylphenyl)benzoate
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    101180954 PubChem
    QUJTOH CCDC
    J1.739.547E Nikkaji
    The data in this table is sourced from UniChem at EBI.