Spectrum KO000189 for Acetylendicarboxylate

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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
C4H2O4
InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
YTIVTFGABIZHHX-UHFFFAOYSA-N
113.995308544
O=C(O)C#CC(=O)O

Mass Spectral Metadata

NameValue
KO000189
2016.01.19 (Created 2007.07.07, modified 2012.10.22)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID A128
113.99531
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
negative
0.42270909001760726
0.6098403079070884
113
[M-H]-
105.90669026555588 ppm
0.011967456000007815 Da