Spectrum CCMSLIB00004679242 for 1,7-dimethylxanthine

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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
611-59-6
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
C7H8N4O2
180.064725496
O=C1C2=C(N=CN2C)N=C(O)N1C
QUNWUDVFRNGTCO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
0.0
0
f.alan_jarmusch/GNPS_library_additions/1,7-dimethylxanthine.mzXML;
MS2
GNPS-LIBRARY
alan jarmusch, Pieter Dorrestein, alan_jarmusch
positive
0.7487950633854338
0.20033741337719926
181.072
[M+H]+
3.840991428777699 ppm
-6.954959999916355E-4 Da