CID 117229

Ethyl 2-acetoxy-2-methylacetoacetate

Structural Information

Molecular Formula
C9H14O5
SMILES
CCOC(=O)C(C)(C(=O)C)OC(=O)C
InChI
InChI=1S/C9H14O5/c1-5-13-8(12)9(4,6(2)10)14-7(3)11/h5H2,1-4H3
InChIKey
RHFWCEYBHLGCKH-UHFFFAOYSA-N
Compound name
ethyl 2-acetyloxy-2-methyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

202.08412 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.091396 141.1
[M+Na]+ 225.073338 147.9
[M-H]- 201.076844 141.6
[M+NH4]+ 220.117943 160.3
[M+K]+ 241.047278 149.4
[M+H-H2O]+ 185.081380 136.8
[M+HCOO]- 247.082321 161.4
[M+CH3COO]- 261.097971 185.0
[M+Na-2H]- 223.058786 144.3
[M]+ 202.08357142 146.3
[M]- 202.08466858 146.3
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