CID 5363701

3-methyl-4-oxo-2-pentenoic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C/C(=C\C(=O)O)/C(=O)C
InChI
InChI=1S/C6H8O3/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/b4-3+
InChIKey
LRRPKULXSOVRRZ-ONEGZZNKSA-N
Compound name
(E)-3-methyl-4-oxopent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

128.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 126.4
[M+Na]+ 151.03657 135.1
[M+NH4]+ 146.08117 132.5
[M+K]+ 167.01051 132.2
[M-H]- 127.04007 123.5
[M+Na-2H]- 149.02202 128.0
[M]+ 128.04680 126.3
[M]- 128.04790 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe