CID 458120

Ethyl 2,4-dimethyl-6-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C11H18O3
SMILES
CCOC(=O)C1C(CC(CC1=O)C)C
InChI
InChI=1S/C11H18O3/c1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h7-8,10H,4-6H2,1-3H3
InChIKey
VIMDIFXDYYRGLI-UHFFFAOYSA-N
Compound name
ethyl 2,4-dimethyl-6-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

198.1256 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.132876 142.9
[M+Na]+ 221.114818 149.5
[M-H]- 197.118324 146.3
[M+NH4]+ 216.159423 162.7
[M+K]+ 237.088758 148.7
[M+H-H2O]+ 181.122860 137.7
[M+HCOO]- 243.123801 162.5
[M+CH3COO]- 257.139451 186.5
[M+Na-2H]- 219.100266 144.1
[M]+ 198.12505142 142.7
[M]- 198.12614858 142.7
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