Spectrum CCMSLIB00005464304 for LUMICHROME

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
1086-80-2
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
C12H10N4O2
242.08037556
OC=1N=C(O)C=2N=C3C=C(C(=CC3=NC2N1)C)C
ZJTJUVIJVLLGSP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
242.08
1
MSV000084495/peak/mzXML/GNPS00006_E8_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
2.9106613544244366
0.7944895256503715
265.07
[M+Na]+
0.5491379636371725 ppm
-1.4556000002130531E-4 Da