CID 121003058

854446-52-9

Structural Information

Molecular Formula
C12H20O3
SMILES
CCOC(=O)C1CCC(=O)C(C1(C)C)C
InChI
InChI=1S/C12H20O3/c1-5-15-11(14)9-6-7-10(13)8(2)12(9,3)4/h8-9H,5-7H2,1-4H3
InChIKey
WEWKDSKUVCTQRW-UHFFFAOYSA-N
Compound name
ethyl 2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 145.6
[M+Na]+ 235.13047 152.7
[M-H]- 211.13397 149.2
[M+NH4]+ 230.17507 166.9
[M+K]+ 251.10441 152.0
[M+H-H2O]+ 195.13851 141.4
[M+HCOO]- 257.13945 164.9
[M+CH3COO]- 271.15510 189.1
[M+Na-2H]- 233.11592 147.6
[M]+ 212.14070 146.1
[M]- 212.14180 146.1
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.