CID 132343798

2138151-98-9

Structural Information

Molecular Formula
C11H15F3O3
SMILES
CCOC(=O)C1CCC(C(=O)CC1)C(F)(F)F
InChI
InChI=1S/C11H15F3O3/c1-2-17-10(16)7-3-5-8(11(12,13)14)9(15)6-4-7/h7-8H,2-6H2,1H3
InChIKey
GCKIRGYKIRZEEG-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-5-(trifluoromethyl)cycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09734 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10462 140.4
[M+Na]+ 275.08656 144.7
[M-H]- 251.09006 140.9
[M+NH4]+ 270.13116 156.5
[M+K]+ 291.06050 148.1
[M+H-H2O]+ 235.09460 133.8
[M+HCOO]- 297.09554 155.1
[M+CH3COO]- 311.11119 194.3
[M+Na-2H]- 273.07201 141.9
[M]+ 252.09679 132.9
[M]- 252.09789 132.9
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

No patent data available for this compound.