CID 225079

1,3-dimethyl 4-oxocyclohexane-1,3-dicarboxylate

Structural Information

Molecular Formula
C10H14O5
SMILES
COC(=O)C1CCC(=O)C(C1)C(=O)OC
InChI
InChI=1S/C10H14O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h6-7H,3-5H2,1-2H3
InChIKey
UIRWIOJXMVHYNA-UHFFFAOYSA-N
Compound name
dimethyl 4-oxocyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

16
Patents

214.08412 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.091396 143.1
[M+Na]+ 237.073338 149.1
[M-H]- 213.076844 146.4
[M+NH4]+ 232.117943 161.7
[M+K]+ 253.047278 149.6
[M+H-H2O]+ 197.081380 137.6
[M+HCOO]- 259.082321 162.7
[M+CH3COO]- 273.097971 185.9
[M+Na-2H]- 235.058786 144.4
[M]+ 214.08357142 143.7
[M]- 214.08466858 143.7
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