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]+ 213.148526 141.0
[M+Na]+ 235.130468 145.1
[M-H]- 211.133974 145.3
[M+NH4]+ 230.175073 160.4
[M+K]+ 251.104408 148.5
[M+H-H2O]+ 195.138510 136.9
[M+HCOO]- 257.139451 159.6
[M+CH3COO]- 271.155101 189.3
[M+Na-2H]- 233.115916 143.6
[M]+ 212.14070142 137.8
[M]- 212.14179858 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.