CID 165947252

Ethyl 2,2-dimethyl-7-oxocycloheptane-1-carboxylate

Structural Information

Molecular Formula
C12H20O3
SMILES
CCOC(=O)C1C(=O)CCCCC1(C)C
InChI
InChI=1S/C12H20O3/c1-4-15-11(14)10-9(13)7-5-6-8-12(10,2)3/h10H,4-8H2,1-3H3
InChIKey
BGCXFVKEAQIAMI-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethyl-7-oxocycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 143.5
[M+Na]+ 235.13047 151.4
[M+NH4]+ 230.17507 151.3
[M+K]+ 251.10441 146.6
[M-H]- 211.13397 143.9
[M+Na-2H]- 233.11592 148.2
[M]+ 212.14070 144.7
[M]- 212.14180 144.7
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

No patent data available for this compound.