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

13
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

literature stripe

Patent stripe

patents stripe