CID 136365

1,3-diethyl 2-acetylpropanedioate

Structural Information

Molecular Formula
C9H14O5
SMILES
CCOC(=O)C(C(=O)C)C(=O)OCC
InChI
InChI=1S/C9H14O5/c1-4-13-8(11)7(6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
InChIKey
SQAUUQRBOCJRCW-UHFFFAOYSA-N
Compound name
diethyl 2-acetylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

565
Patents

202.08412 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.091396 142.6
[M+Na]+ 225.073338 148.7
[M-H]- 201.076844 142.8
[M+NH4]+ 220.117943 161.6
[M+K]+ 241.047278 150.2
[M+H-H2O]+ 185.081380 137.6
[M+HCOO]- 247.082321 163.4
[M+CH3COO]- 261.097971 185.7
[M+Na-2H]- 223.058786 143.5
[M]+ 202.08357142 147.6
[M]- 202.08466858 147.6
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