Spectrum KO001588 for Propionate

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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/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
XBDQKXXYIPTUBI-UHFFFAOYSA-N
C3H6O2
74.036779432
O=C(O)CC

Mass Spectral Metadata

NameValue
KO001588
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 P024
74.03678
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
negative
0.20227299115073816
0.2918182412389471
73
[M-H]-
404.1566027397054 ppm
-0.029503431999998497 Da