CID 88096

Diethyl (3-oxopropyl)malonate

Structural Information

Molecular Formula
C10H16O5
SMILES
CCOC(=O)C(CCC=O)C(=O)OCC
InChI
InChI=1S/C10H16O5/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h7-8H,3-6H2,1-2H3
InChIKey
FGQNJWQEVPVFIN-UHFFFAOYSA-N
Compound name
diethyl 2-(3-oxopropyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

216.09978 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.107056 147.6
[M+Na]+ 239.088998 153.4
[M-H]- 215.092504 147.5
[M+NH4]+ 234.133603 166.1
[M+K]+ 255.062938 154.2
[M+H-H2O]+ 199.097040 142.2
[M+HCOO]- 261.097981 169.0
[M+CH3COO]- 275.113631 187.7
[M+Na-2H]- 237.074446 149.1
[M]+ 216.09923142 153.6
[M]- 216.10032858 153.6
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