Spectrum KO000686 for Dichloroacetate(2)

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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/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
JXTHNDFMNIQAHM-UHFFFAOYSA-N
C2H2Cl2O2
127.943184664
O=C(O)C(Cl)Cl

Mass Spectral Metadata

NameValue
KO000686
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 D160
127.94318
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
negative
0.781880429237976
0.485809625334019
127
[M-H]-
504.6561889764107 ppm
0.06409133600000416 Da