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 141.0
[M+Na]+ 235.13047 145.1
[M-H]- 211.13397 145.3
[M+NH4]+ 230.17507 160.4
[M+K]+ 251.10441 148.5
[M+H-H2O]+ 195.13851 136.9
[M+HCOO]- 257.13945 159.6
[M+CH3COO]- 271.15510 189.3
[M+Na-2H]- 233.11592 143.6
[M]+ 212.14070 137.8
[M]- 212.14180 137.8
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.