Spectrum CO000004 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
CO000004
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
203.10586
Micromass Q-TOF II
LC-ESI-QTOF
MS2
40 eV
ESI
positive
2.2169297786816107
0.6726454824110517
204.1138
[M+H]+
0.1569516612460338 ppm
-3.2035999993240694E-5 Da