Dataset

4,4`-Thiodianiline; LC-ESI-QTOF; MS2; CE: Ramp 18.6-27.9 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU242906 contains the MS2 mass spectrum of 4,4`-Thiodianiline with the InChIkey ICNFHJVPAJKPHW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
SMILES NC1=CC=C(SC2=CC=C(N)C=C2)C=C1
InChI Key ICNFHJVPAJKPHW-UHFFFAOYSA-N
Molecular Formula C12H12N2S
Exact Mass 216.072 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-Athens_Univ-AU242906
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Maintainer
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MetadataPublished 2019-04-08
Related Molecule
  • 4-(4-aminophenyl)sulfanylaniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    8765 PubChem
    14770027 PubChem: Thomson Pharma
    139-65-1 ACToR
    SCHEMBL49068 SureChEMBL
    6GGU990BQF FDA SRS
    498054 eMolecules
    CB0230825 ChemicalBook
    20198905 NMRShiftDB
    MCULE-8747149875 Mcule
    CHEMBL348856 ChEMBL
    C19303 KEGG Ligand
    DTXSID9021344 EPA CompTox Dashboard
    82374 ChEBI
    DAPHSD CCDC
    J5.645F Nikkaji
    ZINC000000225617 ZINC
    The data in this table is sourced from UniChem at EBI.