Spectrum KO001985 for Undecanoate

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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/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
ZDPHROOEEOARMN-UHFFFAOYSA-N
C11H22O2
186.161979944
O=C(O)CCCCCCCCCC

Mass Spectral Metadata

NameValue
KO001985
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID U012
186.16198
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
negative
0.5874365355824267
0.25512044587181115
185
[M-H]-
836.2375351351615 ppm
-0.15470394400000487 Da