CID 356818

1,5-dimethyl 2-acetylpentanedioate

Structural Information

Molecular Formula
C9H14O5
SMILES
CC(=O)C(CCC(=O)OC)C(=O)OC
InChI
InChI=1S/C9H14O5/c1-6(10)7(9(12)14-3)4-5-8(11)13-2/h7H,4-5H2,1-3H3
InChIKey
NAGJUTYGIQTFNJ-UHFFFAOYSA-N
Compound name
dimethyl 2-acetylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

202.08412 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.09140 142.6
[M+Na]+ 225.07334 148.7
[M-H]- 201.07684 142.8
[M+NH4]+ 220.11794 161.6
[M+K]+ 241.04728 150.2
[M+H-H2O]+ 185.08138 137.6
[M+HCOO]- 247.08232 163.4
[M+CH3COO]- 261.09797 185.7
[M+Na-2H]- 223.05879 143.5
[M]+ 202.08357 147.6
[M]- 202.08467 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

No literature data available for this compound.

Patent stripe

patents stripe