Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H10O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-6H,1-2H3
SMILES O=Cc1c(OC)cccc1OC
InChI Key WXSGQHKHUYTJNB-UHFFFAOYSA-N
Exact Mass 166.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WXSGQHKHUYTJNB-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/WXSGQHKHUYTJNB-UHFFFAOYSA-N/CHMO0000599
Version
Author Fabian Schönle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:32:40.276194
MetadataModified 2024-09-23T09:26:37.500776
MetadataPublished 2024-08-20
Related Molecule
  • 2,6-dimethoxybenzaldehyde
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    title : FAS-3392-97-0

    date : 20240523

    starting time : 10.49 h

    instrument : spect

    label : FAS-124

    id : 117349

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    96404 PubChem
    20033050 NMRShiftDB
    MCULE-7095858705 Mcule
    LIZLAJ CCDC
    DTXSID80187545 EPA CompTox Dashboard
    ZINC000000159701 ZINC
    J185.772J Nikkaji
    54P7CG8V99 FDA SRS
    CB2134121 ChemicalBook
    128273 Brenda
    495370 eMolecules
    3392-97-0 ACToR
    SCHEMBL170690 SureChEMBL
    15934939 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.