Spectrum CO000005 for 4_Aminoantipyrine

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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/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
RLFWWDJHLFCNIJ-UHFFFAOYSA-N
C11H13N3O
203.105862036
O=C1C(N)=C(N(N1C=2C=CC=CC2)C)C

Mass Spectral Metadata

NameValue
CO000005
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
203.10586
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
Micromass Q-TOF II
LC-ESI-QTOF
MS2
50 eV
ESI
positive
2.171944273291825
0.6324846727602942
204.1138
[M+H]+
0.1569516612460338 ppm
-3.2035999993240694E-5 Da