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

15
Patents

156.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 132.2
[M+Na]+ 179.06786 139.1
[M-H]- 155.07136 131.3
[M+NH4]+ 174.11246 152.5
[M+K]+ 195.04180 138.4
[M+H-H2O]+ 139.07590 128.5
[M+HCOO]- 201.07684 151.8
[M+CH3COO]- 215.09249 175.7
[M+Na-2H]- 177.05331 136.2
[M]+ 156.07809 132.9
[M]- 156.07919 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