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

20
Patents

128.04735 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.054626 124.2
[M+Na]+ 151.036568 131.4
[M-H]- 127.040074 123.5
[M+NH4]+ 146.081173 145.5
[M+K]+ 167.010508 131.2
[M+H-H2O]+ 111.044610 120.3
[M+HCOO]- 173.045551 145.0
[M+CH3COO]- 187.061201 169.6
[M+Na-2H]- 149.022016 127.2
[M]+ 128.04680142 123.9
[M]- 128.04789858 123.9
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