Spectrum KO002409 for Aminophylline

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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/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
C7H8N4O2
180.064725496
O=C1C=2N=CNC2N(C(=O)N1C)C

Mass Spectral Metadata

NameValue
KO002409
2016.01.19 (Created 2007.07.07, modified 2011.10.25)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
180.06473
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
2.158311370916147
0.6227570223029971
181
[M+H]+
401.63257458560423 ppm
-0.07269549599999436 Da