Spectrum CO000047 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
CO000047
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
180.06473
Micromass Q-TOF II
LC-ESI-QTOF
MS2
20 eV
ESI
positive
1.238645841766304
0.5637320165369543
181.07267
[M+H]+
0.14080534630842967 ppm
-2.5496000006342E-5 Da