CID 13639029

Methyl 2,2-dimethyl-4-oxobutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

144.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 128.8
[M+Na]+ 167.06786 136.6
[M-H]- 143.07136 129.5
[M+NH4]+ 162.11246 150.6
[M+K]+ 183.04180 137.2
[M+H-H2O]+ 127.07590 125.0
[M+HCOO]- 189.07684 151.0
[M+CH3COO]- 203.09249 174.7
[M+Na-2H]- 165.05331 135.1
[M]+ 144.07809 132.4
[M]- 144.07919 132.4
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