Spectrum MoNA001671 for 1,7- Dimethylxanthine

Rating: (*)(*)(*)( )( )

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/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
QUNWUDVFRNGTCO-UHFFFAOYSA-N
C7H8N4O2
180.064725496
O=C1NC=2N=CN(C2C(=O)N1C)C

Mass Spectral Metadata

NameValue
181.0
1,7- Dimethylxanthine Fragmentation Pos.1.1. File:"1,7- Dimethylxanthine Fragmentation Pos.wiff", NativeID:"sample=1 period=1 cycle=1 experiment=1"
0.005
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
Biswapriya B. Misra
positive
4.666719231544732
0.8427736175041192