CID 510861

Schembl9292168

Structural Information

Molecular Formula
C8H12O4
SMILES
CCC(C)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C8H12O4/c1-3-5(2)6(9)4-7(10)8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
JTUBXBBXSMBZEF-UHFFFAOYSA-N
Compound name
5-methyl-2,4-dioxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 136.0
[M+Na]+ 195.06278 141.9
[M-H]- 171.06628 134.8
[M+NH4]+ 190.10738 155.2
[M+K]+ 211.03672 142.2
[M+H-H2O]+ 155.07082 131.4
[M+HCOO]- 217.07176 155.2
[M+CH3COO]- 231.08741 179.4
[M+Na-2H]- 193.04823 136.6
[M]+ 172.07301 137.3
[M]- 172.07411 137.3
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.