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
    3468 PubChem
    PD010044 ProbesDrugs
    3GVJ31T6YY FDA SRS
    14755472 PubChem: Thomson Pharma
    14828926 PubChem: Thomson Pharma
    SCHEMBL94116 SureChEMBL
    HMDB0014550 Human Metabolome Database
    ZINC000013763987 ZINC
    PA449755 PharmGKB
    30095504 NMRShiftDB
    77181 ChEBI
    MCULE-8035197748 Mcule
    20053295 NMRShiftDB
    DB00406 DrugBank
    CHEMBL459265 ChEMBL
    CVI PDBe
    GENTIAN VIOLET CATION rxnorm
    GENTIAN VIOLET rxnorm
    METHYLROSANILINIUM CHLORIDE clinicaltrials
    GENAPAX clinicaltrials
    GENTIAN VIOLET clinicaltrials
    DTXSID10873000 EPA CompTox Dashboard
    50052802 BindingDB
    J301.872E Nikkaji
    J1.850C Nikkaji
    CEXNIC CCDC
    4138 DrugCentral
    The data in this table is sourced from UniChem at EBI.