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

21
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 129.6
[M+Na]+ 167.067858 136.5
[M-H]- 143.071364 130.1
[M+NH4]+ 162.112463 151.1
[M+K]+ 183.041798 137.6
[M+H-H2O]+ 127.075900 125.2
[M+HCOO]- 189.076841 151.3
[M+CH3COO]- 203.092491 176.2
[M+Na-2H]- 165.053306 132.6
[M]+ 144.07809142 132.3
[M]- 144.07918858 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