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: 237
Patents: 114.03169 Da
Monoisotopic Mass: 0.4
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]+	115.03897	121.7
[M+Na]+	137.02091	131.0
[M+NH4]+	132.06551	128.1
[M+K]+	152.99485	127.5
[M-H]-	113.02441	119.1
[M+Na-2H]-	135.00636	124.0
[M]+	114.03114	121.8
[M]-	114.03224	121.8

Literature stripe

literature stripe

Patent stripe

patents stripe