CID 112039

Dimethyl acetylsuccinate

Structural Information

Molecular Formula
C8H12O5
SMILES
CC(=O)C(CC(=O)OC)C(=O)OC
InChI
InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
InChIKey
XREKLQOUFWBSFH-UHFFFAOYSA-N
Compound name
dimethyl 2-acetylbutanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2522
Patents

188.06847 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.07575 137.8
[M+Na]+ 211.05769 144.3
[M-H]- 187.06119 138.2
[M+NH4]+ 206.10229 157.3
[M+K]+ 227.03163 146.1
[M+H-H2O]+ 171.06573 133.0
[M+HCOO]- 233.06667 159.0
[M+CH3COO]- 247.08232 182.7
[M+Na-2H]- 209.04314 139.2
[M]+ 188.06792 142.4
[M]- 188.06902 142.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.