Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

molecular Image
InChI InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
SMILES ClCC(=O)CCl
InChI Key SUNMBRGCANLOEG-UHFFFAOYSA-N
Molecular Formula C3H4Cl2O
Exact Mass 126.969 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/SUNMBRGCANLOEG-UHFFFAOYSA-N/CHMO0001150
Version
Author Jana Alpin
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-04-09
Related Molecule
  • 1,3-dichloropropan-2-one
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : CCP-3705

    date : 20240219

    starting time : 16.35 h

    label : CCP-3535

    id : 293506

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL1231783 ChEMBL
    CHM PDBe
    DTXSID2021577 EPA CompTox Dashboard
    156485 ChEBI
    ZINC000001648213 ZINC
    J1.590C Nikkaji
    HMDB0244164 Human Metabolome Database
    DCACON CCDC
    15146581 PubChem: Thomson Pharma
    534-07-6 ACToR
    10793 PubChem
    478315 eMolecules
    CB3853746 ChemicalBook
    47695 Brenda
    UFH8559WS5 FDA SRS
    10020692 NMRShiftDB
    SCHEMBL30570 SureChEMBL
    MCULE-2048636813 Mcule
    The data in this table is sourced from UniChem at EBI.