Spectrum MoNA037655 for 3-METHYLXANTHINE

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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
PFWLFWPASULGAN-UHFFFAOYSA-N
C6H6N4O2
166.049075432
OC=1N=C(O)C2=C(N=CN2C)N1
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C6H6N4O2
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
0.830762236253518
0.39951218613359196
167.0563515
[M+H]+
4.153879776250992 ppm
-6.939319999901272E-4 Da