Spectrum KO008858 for Aminopyrine

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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/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
C13H17N3O
231.137162164
O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)C

Mass Spectral Metadata

NameValue
KO008858
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
231.13716
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.65/0.60
LC/MSD Trap Control and Data Analysis
positive
232/113
[M+H]+
1.7703167766634236
0.4979306515272091
113.0
[M+H]+
1054381.7005663717 ppm
-119.14513216399999 Da