Spectrum MoNA038635 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
ZJTJUVIJVLLGSP-UHFFFAOYSA-N
C12H10N4O2
242.08037556
OC=1N=C(O)C=2N=C3C=C(C(=CC3=NC2N1)C)C
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)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C12H10N4O2
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
1.4403676554947384
0.5318836611331987
243.0876516
[M+H]+
2.8547727350156147 ppm
-6.939600000066548E-4 Da