CID 118992808

1035637-10-5

Structural Information

Molecular Formula
C9H11F3O3
SMILES
COC(=O)C1CC(CCC1=O)C(F)(F)F
InChI
InChI=1S/C9H11F3O3/c1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h5-6H,2-4H2,1H3
InChIKey
RKXNVWAQNWFPEV-UHFFFAOYSA-N
Compound name
methyl 2-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06602 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07330 143.1
[M+Na]+ 247.05524 150.2
[M-H]- 223.05874 142.5
[M+NH4]+ 242.09984 161.4
[M+K]+ 263.02918 149.0
[M+H-H2O]+ 207.06328 135.6
[M+HCOO]- 269.06422 158.6
[M+CH3COO]- 283.07987 187.2
[M+Na-2H]- 245.04069 144.9
[M]+ 224.06547 137.5
[M]- 224.06657 137.5
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.