CID 155943736

2613384-02-2

Structural Information

Molecular Formula
C9H11F3O3
SMILES
C1CC2CCC1C(O2)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H11F3O3/c10-9(11,12)8(7(13)14)5-1-3-6(15-8)4-2-5/h5-6H,1-4H2,(H,13,14)
InChIKey
ZVVDYPOXJYXMII-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)-2-oxabicyclo[2.2.2]octane-3-carboxylic acid
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 147.4
[M+Na]+ 247.05524 152.9
[M-H]- 223.05874 139.9
[M+NH4]+ 242.09984 169.9
[M+K]+ 263.02918 151.7
[M+H-H2O]+ 207.06328 141.6
[M+HCOO]- 269.06422 152.0
[M+CH3COO]- 283.07987 188.8
[M+Na-2H]- 245.04069 158.1
[M]+ 224.06547 144.8
[M]- 224.06657 144.8
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.