CID 12576882

Methyl 2-methyl-4-oxopentanoate

Structural Information

Molecular Formula
C7H12O3
SMILES
CC(CC(=O)C)C(=O)OC
InChI
InChI=1S/C7H12O3/c1-5(4-6(2)8)7(9)10-3/h5H,4H2,1-3H3
InChIKey
IOKHSZMZBQKDGK-UHFFFAOYSA-N
Compound name
methyl 2-methyl-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 129.6
[M+Na]+ 167.06786 136.5
[M-H]- 143.07136 130.1
[M+NH4]+ 162.11246 151.1
[M+K]+ 183.04180 137.6
[M+H-H2O]+ 127.07590 125.2
[M+HCOO]- 189.07684 151.3
[M+CH3COO]- 203.09249 176.2
[M+Na-2H]- 165.05331 132.6
[M]+ 144.07809 132.3
[M]- 144.07919 132.3
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

patents stripe