CID 30720

21633-77-2

Structural Information

Molecular Formula
C10H16O5
SMILES
CCC(=O)C(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C10H16O5/c1-4-7(11)8(9(12)14-5-2)10(13)15-6-3/h8H,4-6H2,1-3H3
InChIKey
DOYKFDRIECFSJW-UHFFFAOYSA-N
Compound name
diethyl 2-propanoylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

216.09978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.10706 147.4
[M+Na]+ 239.08900 153.0
[M-H]- 215.09250 147.4
[M+NH4]+ 234.13360 165.8
[M+K]+ 255.06294 154.3
[M+H-H2O]+ 199.09704 142.1
[M+HCOO]- 261.09798 167.8
[M+CH3COO]- 275.11363 188.6
[M+Na-2H]- 237.07445 147.7
[M]+ 216.09923 152.7
[M]- 216.10033 152.7
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