Dataset

heteronuclear single quantum coherence (HSQC)

dataset for heteronuclear single quantum coherence (HSQC)

Chemical Information

molecular Image
InChI InChI=1S/C6H8N2O2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H,7H2
SMILES NNS(=O)(=O)c1ccccc1
InChI Key VJRITMATACIYAF-UHFFFAOYSA-N
Molecular Formula C6H8N2O2S
Exact Mass 172.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VJRITMATACIYAF-UHFFFAOYSA-N/CHMO0000604
License URL
Source https://www.chemotion-repository.net/inchikey/VJRITMATACIYAF-UHFFFAOYSA-N/CHMO0000604
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-11-07
Related Molecule
  • benzenesulfonohydrazide
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    title : SG-CCP-3659

    date : 20231103

    starting time : 22.06 h

    label : CCP-3488

    id : 281626

    Solvent : DMSO

    temperature : 300.1 K

    PULPROG : hsqcedetgp

    number of scans : 2 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    MCULE-2463772974 Mcule
    65723 PubChem
    WM3 PDBe
    SEGLAR CCDC
    J145.957K Nikkaji
    ZINC000000154607 ZINC
    DTXSID0052548 EPA CompTox Dashboard
    CB4711849 ChemicalBook
    14843171 PubChem: Thomson Pharma
    80-17-1 ACToR
    479990 eMolecules
    SCHEMBL1109 SureChEMBL
    AC8C87U2TA FDA SRS
    The data in this table is sourced from UniChem at EBI.