Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C12H9N3S/c1-2-6-11-10(5-1)15-12(16-11)14-8-9-4-3-7-13-9/h1-8,13H/b14-8+
SMILES c1ccc([nH]1)/C=N/c1nc2c(s1)cccc2
InChI Key MHSZCQKGNCQJGP-RIYZIHGNSA-N
Molecular Formula C12H9N3S
Exact Mass 227.285 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MHSZCQKGNCQJGP-RIYZIHGNSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/MHSZCQKGNCQJGP-RIYZIHGNSA-N/CHMO0000593
Version
Author Valentina Ferraro
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-04-17
Related Molecule
  • (E)-N-(1,3-benzothiazol-2-yl)-1-(1H-pyrrol-2-yl)methanimine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : Apr21-2023

    date : 20230421

    starting time : 14.32 h

    label : VF-127

    id : 106331

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Data-Source Molecule ID Data-Source
    135607246 PubChem
    CHEMBL4103506 ChEMBL
    The data in this table is sourced from UniChem at EBI.