Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
SMILES OCCCCCl
InChI Key HXHGULXINZUGJX-UHFFFAOYSA-N
Exact Mass 108.567 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0000599
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 4-chlorobutan-1-ol
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : JBA-CCP-C621_1

    date : 20240403

    starting time : 14.06 h

    label : JBA-4

    id : 119353

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    91667 Brenda
    87310 ChEBI
    J35.120B Nikkaji
    HMDB0246381 Human Metabolome Database
    MCULE-3507644812 Mcule
    ZINC000001712476 ZINC
    DTXSID2061301 EPA CompTox Dashboard
    10016642 NMRShiftDB
    490942 eMolecules
    928-51-8 ACToR
    15194315 PubChem: Thomson Pharma
    42EI3I5AY0 FDA SRS
    43431 Brenda
    CB5100347 ChemicalBook
    MTBLC87310 Metabolights
    SCHEMBL1041 SureChEMBL
    CHEMBL2260957 ChEMBL
    13569 PubChem
    The data in this table is sourced from UniChem at EBI.