Spectrum MoNA036447 for CAFFEINE

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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
RYYVLZVUVIJVGH-UHFFFAOYSA-N
C8H10N4O2
194.08037556
O=C1C2=C(N=CN2C)N(C(=O)N1C)C
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C8H10N4O2
positive
10 eV
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
0.6441222786026772
0.4646360085330909
195.0876516
[M+H]+
3.55717029917159 ppm
-6.939600000066548E-4 Da