Dataset

4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 25eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN124705 contains the MS2 mass spectrum of 4-Methylbenzotriazole with the InChIkey CMGDVUCDZOBDNL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
SMILES CC1=CC=CC2=NNN=C12
InChI Key CMGDVUCDZOBDNL-UHFFFAOYSA-N
Molecular Formula C7H7N3
Exact Mass 133.064 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-Antwerp_Univ-AN124705
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MetadataPublished 2021-08-12
Related Molecule
  • 4-methyl-2H-benzotriazole
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID50274037 EPA CompTox Dashboard
    QKK8999IZA FDA SRS
    J57.991B Nikkaji
    CB4938266 ChemicalBook
    CHEMBL3184205 ChEMBL
    MCULE-4388838335 Mcule
    ZINC000005116315 ZINC
    CB2492203 ChemicalBook
    29878-31-7 ACToR
    122499 PubChem
    15219016 PubChem: Thomson Pharma
    SCHEMBL107037 SureChEMBL
    15946474 PubChem: Thomson Pharma
    3716888 eMolecules
    The data in this table is sourced from UniChem at EBI.