Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C49H29F17N8O/c1-26-27(68-29-11-3-2-10-28(29)67-26)18-19-36-37(70-31-13-5-4-12-30(31)69-36)20-21-38-39(72-33-15-7-6-14-32(33)71-38)22-23-40-41(74-35-17-9-8-16-34(35)73-40)75-25-24-42(50,51)43(52,53)44(54,55)45(56,57)46(58,59)47(60,61)48(62,63)49(64,65)66/h2-23H,24-25H2,1H3/b19-18+,21-20+,23-22+
SMILES Cc1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1/C=C/c1nc2ccccc2nc1OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI Key OZFODNQXICACNC-UPXLXJCHSA-N
Molecular Formula C49H29F17N8O
Exact Mass 1068.780 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OZFODNQXICACNC-UPXLXJCHSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/OZFODNQXICACNC-UPXLXJCHSA-N/CHMO0000470
Version
Author Jérôme Klein
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-04-17
Related Molecule
  • 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-3-[(E)-2-[3-[(E)-2-[3-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]quinoxalin-2-yl]ethenyl]quinoxalin-2-yl]ethenyl]quinoxaline
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    163197180 PubChem
    The data in this table is sourced from UniChem at EBI.