Spectrum KO008932 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
KO008932
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
254.1015
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.75/0.65
LC/MSD Trap Control and Data Analysis
positive
255/181
[M+H]+
1.8549120940582817
0.458790149117196
181.0
[M+H]+
409444.6128618785 ppm
-74.109474928 Da