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

literature stripe

Patent stripe

patents stripe