Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
SMILES CCCC#C
InChI Key IBXNCJKFFQIKKY-UHFFFAOYSA-N
Molecular Formula C5H8
Exact Mass 68.117 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IBXNCJKFFQIKKY-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/IBXNCJKFFQIKKY-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-01
Related Molecule
  • pent-1-yne
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : SG-CCP-3669

    date : 20231128

    starting time : 2.58 h

    label : CCP-3499

    id : 285730

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL16262 chembl
    1510184 surechembl
    56198 surechembl
    593875 surechembl
    601576 surechembl
    9520774 surechembl
    12309 pubchem
    EW8XD8E5WF fdasrs
    265116 brenda
    Molport-001-768-973 molport
    The data in this table is sourced from UniChem at EBI.