Spectrum FiehnHILIC001039 for Acetylenedicarboxylic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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

Mass Spectral Metadata

NameValue
M + 0
7.69055
1293
negative
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.2937055569336766
0.6648331412227516
112.9845
[M-H]-
31.265739990840704 ppm
-0.0035325439999951413 Da