Spectrum MoNA016777 for PARAXANTHINE

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

Mass Spectral Metadata

NameValue
C7H8N4O2
-1
1.990717
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
1.2716435948109004
0.6115313026706335
181.0714
[M+H]+
7.154614146591519 ppm
-0.0012954959999831317 Da