Dataset

Crystal violet; LC-ESI-QTOF; MS2; [M]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00349 contains the MS2 mass spectrum of Crystal violet with the InChIkey LGLFFNDHMLKUMI-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
SMILES CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
InChI Key LGLFFNDHMLKUMI-UHFFFAOYSA-N
Molecular Formula [C25H30N3]+
Exact Mass 372.244 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00349
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MetadataPublished 2016-01-19
Related Molecule
  • [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00406 drugbank
    CHEBI:77181 chebi
    CVI rcsb_pdb
    CHEMBL459265 chembl
    30271599 surechembl
    94116 surechembl
    3468 pubchem
    3GVJ31T6YY fdasrs
    CVI - Ideal conformer pdbe
    PD010044 probes_and_drugs
    CEXNIC CCDC
    HMDB0014550 hmdb
    4138 drugcentral
    50052802 bindingdb
    The data in this table is sourced from UniChem at EBI.