Spectrum KO002814 for Dyphylline

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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/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
KSCFJBIXMNOVSH-UHFFFAOYSA-N
C10H14N4O4
254.101504928
O=C1C2=C(N=CN2CC(O)CO)N(C(=O)N1C)C

Mass Spectral Metadata

NameValue
KO002814
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID D183
254.1015
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
2.957470054578703
0.7033736642102227
255
[M+H]+
429.3134431372446 ppm
-0.10947492799999736 Da