Dataset

N,N'-Dimethylthiourea; ESI-QTOF; MS2; CE: 40; [M+H]+

This MassBank record with Accession MSBNK-EPA-ENTACT_AGILENT000037 contains the MS2 mass spectrum of N,N'-Dimethylthiourea with the InChIkey VLCDUOXHFNUCKK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
SMILES CNC(=S)NC
InChI Key VLCDUOXHFNUCKK-UHFFFAOYSA-N
Molecular Formula C3H8N2S
Exact Mass 104.041 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-EPA-ENTACT_AGILENT000037
Version
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Maintainer
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MetadataPublished 2023-05-02
Related Molecule
  • N,N'-dimethylcarbamimidothioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD158360 ProbesDrugs
    61805-96-7 ACToR
    506284 eMolecules
    14867174 PubChem: Thomson Pharma
    534-13-4 ACToR
    DTXSID2042191 EPA CompTox Dashboard
    MCULE-7998520647 Mcule
    ZINC000001648203 ZINC
    125017 Brenda
    CB1401767 ChemicalBook
    SCHEMBL45851 SureChEMBL
    8P30PMD17W FDA SRS
    10008853 NMRShiftDB
    2723631 PubChem
    HY-W027951 MedChemExpress
    CHEMBL3189044 ChEMBL
    HMDB0255274 Human Metabolome Database
    HAMPAQ CCDC
    J9.407B Nikkaji
    The data in this table is sourced from UniChem at EBI.