CID 976

2-oxopent-4-enoate

Structural Information

Molecular Formula
C5H6O3
SMILES
C=CCC(=O)C(=O)O
InChI
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
InChIKey
NOXRYJAWRSNUJD-UHFFFAOYSA-N
Compound name
2-oxopent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

413
Patents

114.03169 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.038966 119.5
[M+Na]+ 137.020908 127.1
[M-H]- 113.024414 118.8
[M+NH4]+ 132.065513 141.3
[M+K]+ 152.994848 126.7
[M+H-H2O]+ 97.028950 115.6
[M+HCOO]- 159.029891 141.5
[M+CH3COO]- 173.045541 166.3
[M+Na-2H]- 135.006356 124.2
[M]+ 114.03114142 119.5
[M]- 114.03223858 119.5
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