CID 3020448

Methyl 2,2-diethylacetoacetate

Structural Information

Molecular Formula
C9H16O3
SMILES
CCC(CC)(C(=O)C)C(=O)OC
InChI
InChI=1S/C9H16O3/c1-5-9(6-2,7(3)10)8(11)12-4/h5-6H2,1-4H3
InChIKey
VNGQLWJNJCZRQU-UHFFFAOYSA-N
Compound name
methyl 2,2-diethyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

172.10994 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 137.8
[M+Na]+ 195.099158 144.6
[M-H]- 171.102664 138.2
[M+NH4]+ 190.143763 158.4
[M+K]+ 211.073098 145.1
[M+H-H2O]+ 155.107200 133.7
[M+HCOO]- 217.108141 158.4
[M+CH3COO]- 231.123791 181.6
[M+Na-2H]- 193.084606 141.8
[M]+ 172.10939142 141.5
[M]- 172.11048858 141.5
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