CID 96925

Methyl 2,2-dimethylacetoacetate

Structural Information

Molecular Formula
C7H12O3
SMILES
CC(=O)C(C)(C)C(=O)OC
InChI
InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3
InChIKey
LVSDLZIEHYYLTC-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

421
Patents

144.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 128.3
[M+Na]+ 167.06786 135.8
[M-H]- 143.07136 129.0
[M+NH4]+ 162.11246 150.0
[M+K]+ 183.04180 136.9
[M+H-H2O]+ 127.07590 124.5
[M+HCOO]- 189.07684 149.5
[M+CH3COO]- 203.09249 175.6
[M+Na-2H]- 165.05331 133.4
[M]+ 144.07809 131.2
[M]- 144.07919 131.2
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