Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3
SMILES CO[I]1OC(=O)c2c1cccc2
InChI Key LUERUKOXOOMVNM-UHFFFAOYSA-N
Molecular Formula C8H7IO3
Exact Mass 278.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/LUERUKOXOOMVNM-UHFFFAOYSA-N/CHMO0000599
Version
Author Tilman Hans Köhler
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-05-21
Related Molecule
  • 1-methoxy-1lambda3,2-benziodoxol-3-one
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : Jan19-2024

    date : 20240119

    starting time : 16.47 h

    label : KT-667

    id : 291534

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    12211388 surechembl
    13741469 pubchem
    MXBIOX CCDC
    Molport-046-680-226 molport
    The data in this table is sourced from UniChem at EBI.