Dataset

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

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

Chemical Information

Molecular Image
InChI InChI=1S/C12H10N4/c1-9-3-11(5-13,6-14)12(7-15,8-16)4-10(9)2/h3-4H2,1-2H3
SMILES N#CC1(C#N)CC(=C(CC1(C#N)C#N)C)C
InChI Key CKESBCLFVFLERD-UHFFFAOYSA-N
Exact Mass 210.235 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CKESBCLFVFLERD-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/CKESBCLFVFLERD-UHFFFAOYSA-N/CHMO0001150
Version
Author Jean-Marie Lehn
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-05-18T07:36:22Z
Related Molecule
  • 4,5-dimethylcyclohex-4-ene-1,1,2,2-tetracarbonitrile
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    date : 2025-07-08

    starting time : 11:56:13 UTC

    creator : Sylvia Vanderheiden-Schroen

    label : SVS-3954

    id : 375429

    Solvent : DMSO

    temperature : 297.985155715349 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL1990976 chembl
    50316 pubchem
    DTXSID70219208 comptox
    The data in this table is sourced from UniChem at EBI.