Spectrum KO001671 for Pelargonate

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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/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
FBUKVWPVBMHYJY-UHFFFAOYSA-N
C9H18O2
158.130679816
O=C(O)CCCCCCCC

Mass Spectral Metadata

NameValue
KO001671
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 P069
158.13068
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.0636795160889822
0.024129644844913575
157
[M-H]-
786.0115668790244 ppm
-0.12340381600000683 Da