Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Info

molecular Image
InChI InChI=1S/C7H9BO2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
SMILES CSc1ccccc1B(O)O
InChI Key QXBWTYBCNFKURT-UHFFFAOYSA-N
Molecular Formula C7H9BO2S
Exact Mass 168.021 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0001146
License URL
Source https://www.chemotion-repository.net/inchikey/QXBWTYBCNFKURT-UHFFFAOYSA-N/CHMO0001146
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-06
Related Molecule
  • (2-methylsulfanylphenyl)boronic acid
    • Field Value
    Measurement Technique 1H–13C heteronuclear single quantum coherence
    Measurement Variables
    temperature : 298.0 K

    PULPROG : hsqcedetgpsp.3

    number of scans : 2 scans

    title : GH_168618-42-6_CDCl3

    date : 20240710

    starting time : 20.19 h

    instrument : AVIII300

    label : GEH-43

    id : 118680

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    2773543 PubChem
    103022599 PubChem: Thomson Pharma
    168618-42-6 ACToR
    516830 eMolecules
    CB7116432 ChemicalBook
    ZINC000169743387 ZINC
    SCHEMBL24389 SureChEMBL
    MCULE-9344913922 Mcule
    20209525 NMRShiftDB
    J1.281.213B Nikkaji
    DTXSID30378542 EPA CompTox Dashboard
    CHEMBL352894 ChEMBL
    The data in this table is sourced from UniChem at EBI.