CID 5289089

2-oxo-3-pentenoic acid

Structural Information

Molecular Formula

C₅H₆O₃

SMILES

C/C=C\C(=O)C(=O)O

InChI

InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2-

InChIKey

IWARWSDDJHGZOW-IHWYPQMZSA-N

Compound name

(Z)-2-oxopent-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 114.03169 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	115.038966	119.7
[M+Na]+	137.020908	127.4
[M-H]-	113.024414	119.0
[M+NH4]+	132.065513	141.6
[M+K]+	152.994848	127.0
[M+H-H2O]+	97.028950	115.8
[M+HCOO]-	159.029891	141.7
[M+CH3COO]-	173.045541	165.6
[M+Na-2H]-	135.006356	124.4
[M]+	114.03114142	119.6
[M]-	114.03223858	119.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.