CID 165941625

En300-28318421

Structural Information

Molecular Formula
C10H11F3O3
SMILES
COC(=O)[C@@]1(C[C@H]2C[C@@H]1C(=O)C2)C(F)(F)F
InChI
InChI=1S/C10H11F3O3/c1-16-8(15)9(10(11,12)13)4-5-2-6(9)7(14)3-5/h5-6H,2-4H2,1H3/t5-,6+,9-/m0/s1
InChIKey
QKRRXQXGDMEEIL-MYINAIGISA-N
Compound name
methyl (1S,2S,4R)-6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06602 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07330 148.3
[M+Na]+ 259.05524 157.3
[M-H]- 235.05874 147.7
[M+NH4]+ 254.09984 173.3
[M+K]+ 275.02918 155.2
[M+H-H2O]+ 219.06328 143.5
[M+HCOO]- 281.06422 164.5
[M+CH3COO]- 295.07987 188.7
[M+Na-2H]- 257.04069 150.7
[M]+ 236.06547 145.7
[M]- 236.06657 145.7
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.