CID 5312944

3-oxo-4-pentenoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
Patents

114.03169 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03897 119.5
[M+Na]+ 137.02091 127.1
[M-H]- 113.02441 118.8
[M+NH4]+ 132.06551 141.3
[M+K]+ 152.99485 126.7
[M+H-H2O]+ 97.028950 115.6
[M+HCOO]- 159.02989 141.5
[M+CH3COO]- 173.04554 166.3
[M+Na-2H]- 135.00636 124.2
[M]+ 114.03114 119.5
[M]- 114.03224 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