CID 103616

Diethyl methyl(3-oxocyclohexyl)malonate

Structural Information

Molecular Formula
C14H22O5
SMILES
CCOC(=O)C(C)(C1CCCC(=O)C1)C(=O)OCC
InChI
InChI=1S/C14H22O5/c1-4-18-12(16)14(3,13(17)19-5-2)10-7-6-8-11(15)9-10/h10H,4-9H2,1-3H3
InChIKey
KPEKBXBXLPRFIW-UHFFFAOYSA-N
Compound name
diethyl 2-methyl-2-(3-oxocyclohexyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

270.14673 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.15401 161.3
[M+Na]+ 293.13595 165.2
[M-H]- 269.13945 163.8
[M+NH4]+ 288.18055 177.5
[M+K]+ 309.10989 165.1
[M+H-H2O]+ 253.14399 155.6
[M+HCOO]- 315.14493 178.1
[M+CH3COO]- 329.16058 197.0
[M+Na-2H]- 291.12140 162.3
[M]+ 270.14618 162.6
[M]- 270.14728 162.6
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