Dataset

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

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

Chemical Information

molecular Image
InChI InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
SMILES C#CCc1ccccc1
InChI Key NGKSKVYWPINGLI-UHFFFAOYSA-N
Molecular Formula C9H8
Exact Mass 116.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NGKSKVYWPINGLI-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/NGKSKVYWPINGLI-UHFFFAOYSA-N/CHMO0001150
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-16
Related Molecule
  • prop-2-ynylbenzene
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : CCP-3706

    date : 20240202

    starting time : 20.46 h

    label : CCP-3536

    id : 293914

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL4243 SureChEMBL
    ZINC000002504704 ZINC
    225201 Brenda
    224800 Brenda
    J371.303B Nikkaji
    DTXSID00143941 EPA CompTox Dashboard
    EU32H24A0A FDA SRS
    10023885 NMRShiftDB
    CB1205222 ChemicalBook
    10147-11-2 ACToR
    575753 PubChem
    502685 eMolecules
    14915998 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.