Spectrum MoNA002197 for ADENINE

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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
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
GFFGJBXGBJISGV-UHFFFAOYSA-N
C5H5N5
135.05449516
N=1C=NC2=C(N=CNC12)N

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
20
C5H5N5
135.0545
135.0545
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.4030962046675837
0.38572177896485144
136.062103271484
[M+H]+
2.659730426629714 ppm
-3.6188851598240035E-4 Da