Spectrum CCMSLIB00005720382 for PARAXANTHINE

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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
4687
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
ESI
Commercial
qTof
180.065
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.240748237600241
0.6465432740533106
181.073
[M+H]+
1.6816643012107788 ppm
3.045040000131394E-4 Da