Spectrum CO000504 for Tripelennamine

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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/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
UFLGIAIHIAPJJC-UHFFFAOYSA-N
C16H21N3
255.17354767199998
N=1C=CC=CC1N(CC=2C=CC=CC2)CCN(C)C

Mass Spectral Metadata

NameValue
CO000504
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
255.17355
Micromass Q-TOF II
LC-ESI-QTOF
MS2
40 eV
ESI
positive
1.1930211242459055
0.5737218865417812
256.18149
[M+H]+
0.10801717168337603 ppm
-2.7671999987433082E-5 Da