CID 44149659

Einecs 301-563-8

Structural Information

Molecular Formula
C15H26O3
SMILES
CCOC(=O)C(C)C1CC(CCC1=O)C(C)(C)C
InChI
InChI=1S/C15H26O3/c1-6-18-14(17)10(2)12-9-11(15(3,4)5)7-8-13(12)16/h10-12H,6-9H2,1-5H3
InChIKey
ZOZQCTPXDUIFGG-UHFFFAOYSA-N
Compound name
ethyl 2-(5-tert-butyl-2-oxocyclohexyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1882 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.195476 160.6
[M+Na]+ 277.177418 165.0
[M-H]- 253.180924 163.4
[M+NH4]+ 272.222023 178.1
[M+K]+ 293.151358 164.2
[M+H-H2O]+ 237.185460 155.4
[M+HCOO]- 299.186401 176.5
[M+CH3COO]- 313.202051 198.0
[M+Na-2H]- 275.162866 160.1
[M]+ 254.18765142 160.4
[M]- 254.18874858 160.4
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.