CID 18551194

4,4-dimethyl-2-oxohex-5-enoic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
CC(C)(CC(=O)C(=O)O)C=C
InChI
InChI=1S/C8H12O3/c1-4-8(2,3)5-6(9)7(10)11/h4H,1,5H2,2-3H3,(H,10,11)
InChIKey
XSJPLFYKYMURJY-UHFFFAOYSA-N
Compound name
4,4-dimethyl-2-oxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

156.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 132.2
[M+Na]+ 179.067858 139.1
[M-H]- 155.071364 131.3
[M+NH4]+ 174.112463 152.5
[M+K]+ 195.041798 138.4
[M+H-H2O]+ 139.075900 128.5
[M+HCOO]- 201.076841 151.8
[M+CH3COO]- 215.092491 175.7
[M+Na-2H]- 177.053306 136.2
[M]+ 156.07809142 132.9
[M]- 156.07918858 132.9
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