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

16
Patents

226.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.164166 152.2
[M+Na]+ 249.146108 157.6
[M-H]- 225.149614 155.2
[M+NH4]+ 244.190713 170.8
[M+K]+ 265.120048 156.8
[M+H-H2O]+ 209.154150 147.2
[M+HCOO]- 271.155091 169.7
[M+CH3COO]- 285.170741 191.0
[M+Na-2H]- 247.131556 153.9
[M]+ 226.15634142 151.9
[M]- 226.15743858 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