Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H9I/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
SMILES Cc1cc(C)cc(c1)I
InChI Key ZLMKEENUYIUKKC-UHFFFAOYSA-N
Molecular Formula C8H9I
Exact Mass 232.062 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZLMKEENUYIUKKC-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/ZLMKEENUYIUKKC-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-16
Related Molecule
  • 1-iodo-3,5-dimethylbenzene
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    date : 2025-05-15

    starting time : 02:55:53 UTC

    creator : Simone Gräßle

    label : CCP-3702

    id : 368293

    Solvent : CDCl3

    temperature : 297.981981822548 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    DTXSID90176985 EPA CompTox Dashboard
    CB2135658 ChemicalBook
    ZINC000002528198 ZINC
    SCHEMBL79108 SureChEMBL
    504024 eMolecules
    22445-41-6 ACToR
    15997509 PubChem: Thomson Pharma
    CEMMOA CCDC
    J903.458G Nikkaji
    20144708 NMRShiftDB
    140924 PubChem
    The data in this table is sourced from UniChem at EBI.