CID 510862

5,5-dimethyl-2,4-dioxohexanoic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(C)(C)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C8H12O4/c1-8(2,3)6(10)4-5(9)7(11)12/h4H2,1-3H3,(H,11,12)
InChIKey
YTSZIESHCFAFLD-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2,4-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

172.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 134.6
[M+Na]+ 195.06278 141.3
[M-H]- 171.06628 133.7
[M+NH4]+ 190.10738 154.2
[M+K]+ 211.03672 141.6
[M+H-H2O]+ 155.07082 130.8
[M+HCOO]- 217.07176 153.4
[M+CH3COO]- 231.08741 178.0
[M+Na-2H]- 193.04823 137.5
[M]+ 172.07301 136.0
[M]- 172.07411 136.0
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

No patent data available for this compound.