CID 13184322

Ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula
C13H22O3
SMILES
CCOC(=O)C1CC(CCC1=O)C(C)(C)C
InChI
InChI=1S/C13H22O3/c1-5-16-12(15)10-8-9(13(2,3)4)6-7-11(10)14/h9-10H,5-8H2,1-4H3
InChIKey
JHTDFSYUZRZZBQ-UHFFFAOYSA-N
Compound name
ethyl 5-tert-butyl-2-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

226.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 152.2
[M+Na]+ 249.14611 157.6
[M-H]- 225.14961 155.2
[M+NH4]+ 244.19071 170.8
[M+K]+ 265.12005 156.8
[M+H-H2O]+ 209.15415 147.2
[M+HCOO]- 271.15509 169.7
[M+CH3COO]- 285.17074 191.0
[M+Na-2H]- 247.13156 153.9
[M]+ 226.15634 151.9
[M]- 226.15744 151.9
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