Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
SMILES C#Cc1ccccn1
InChI Key NHUBNHMFXQNNMV-UHFFFAOYSA-N
Molecular Formula C7H5N
Exact Mass 103.121 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NHUBNHMFXQNNMV-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/NHUBNHMFXQNNMV-UHFFFAOYSA-N/CHMO0001150
Version
Author Helena Šimek Tosino
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-03-20
Related Molecule
  • 2-ethynylpyridine
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : HMS-CCP-3324

    date : 20240313

    starting time : 19.06 h

    label : CCP-3161

    id : 231366

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    ZINC000002390334 ZINC
    MCULE-7352511856 Mcule
    20027620 NMRShiftDB
    137268 PubChem
    15146407 PubChem: Thomson Pharma
    SCHEMBL211092 SureChEMBL
    CHEMBL5201133 ChEMBL
    1945-84-2 ACToR
    511477 eMolecules
    CB5680472 ChemicalBook
    DTXSID40173085 EPA CompTox Dashboard
    KIDPET CCDC
    J208.488K Nikkaji
    The data in this table is sourced from UniChem at EBI.