CID 358296

33646-18-3

Structural Information

Molecular Formula
C11H16O5
SMILES
COC(=O)C(C1CCCC(=O)C1)C(=O)OC
InChI
InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3
InChIKey
XRRVFMYYAGGSJO-UHFFFAOYSA-N
Compound name
dimethyl 2-(3-oxocyclohexyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

228.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10706 148.6
[M+Na]+ 251.08900 153.0
[M-H]- 227.09250 151.3
[M+NH4]+ 246.13360 166.2
[M+K]+ 267.06294 153.7
[M+H-H2O]+ 211.09704 142.8
[M+HCOO]- 273.09798 166.9
[M+CH3COO]- 287.11363 188.6
[M+Na-2H]- 249.07445 148.8
[M]+ 228.09923 148.5
[M]- 228.10033 148.5
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.