CID 162804

2-oxobut-3-enanoate

Structural Information

Molecular Formula
C4H4O3
SMILES
C=CC(=O)C(=O)O
InChI
InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)
InChIKey
DGUBLKUCHAAUFT-UHFFFAOYSA-N
Compound name
2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

208
Patents

100.016045 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.02332 117.4
[M+Na]+ 123.00526 126.8
[M+NH4]+ 118.04987 123.9
[M+K]+ 138.97920 123.6
[M-H]- 99.008769 114.8
[M+Na-2H]- 120.99071 119.9
[M]+ 100.01550 117.5
[M]- 100.01659 117.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe