Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)

Chemical Information

molecular Image
InChI InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3
SMILES Cc1sc(cc1C1=C(CCC1)c1cc(sc1C)c1ccncc1)c1ccncc1
InChI Key LLQAIDHAAXVYTF-UHFFFAOYSA-N
Molecular Formula C25H22N2S2
Exact Mass 414.586 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LLQAIDHAAXVYTF-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/LLQAIDHAAXVYTF-UHFFFAOYSA-N/CHMO0000498
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-03-23
Related Molecule
  • 4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine
    • Field Value
    Measurement Technique high-resolution mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16222107 PubChem: Thomson Pharma
    11144149 PubChem
    CB63060939 ChemicalBook
    BORZAL CCDC
    J1.925.221C Nikkaji
    The data in this table is sourced from UniChem at EBI.