CID 103534

Methyl 2-ethylacetoacetate

Structural Information

Molecular Formula
C7H12O3
SMILES
CCC(C(=O)C)C(=O)OC
InChI
InChI=1S/C7H12O3/c1-4-6(5(2)8)7(9)10-3/h6H,4H2,1-3H3
InChIKey
YXLVLOWNJCOOAU-UHFFFAOYSA-N
Compound name
methyl 2-ethyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

132
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 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

literature stripe

Patent stripe

patents stripe