Spectrum KO001181 for Isobutyrate

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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/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
KQNPFQTWMSNSAP-UHFFFAOYSA-N
C4H8O2
88.052429496
O=C(O)C(C)C

Mass Spectral Metadata

NameValue
KO001181
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 I012
88.05243
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
0.11062041966358885
0.1006910452437213
87
[M-H]-
519.0057011493968 ppm
-0.04515349599999752 Da