CID 66197

Diethyl 2-acetylsuccinate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1922
Patents

216.09978 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.107056 147.4
[M+Na]+ 239.088998 153.0
[M-H]- 215.092504 147.4
[M+NH4]+ 234.133603 165.8
[M+K]+ 255.062938 154.3
[M+H-H2O]+ 199.097040 142.1
[M+HCOO]- 261.097981 167.8
[M+CH3COO]- 275.113631 188.6
[M+Na-2H]- 237.074446 147.7
[M]+ 216.09923142 152.7
[M]- 216.10032858 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