CID 207932

Brn 1367738

Structural Information

Molecular Formula
C9H13F3O3
SMILES
CCCC12COC(OC1)(OC2)C(F)(F)F
InChI
InChI=1S/C9H13F3O3/c1-2-3-7-4-13-9(14-5-7,15-6-7)8(10,11)12/h2-6H2,1H3
InChIKey
NQKXYABGFZEEMO-UHFFFAOYSA-N
Compound name
4-propyl-1-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08168 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08896 147.8
[M+Na]+ 249.07090 154.5
[M+NH4]+ 244.11550 157.3
[M+K]+ 265.04484 147.2
[M-H]- 225.07440 144.4
[M+Na-2H]- 247.05635 145.6
[M]+ 226.08113 147.9
[M]- 226.08223 147.9
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.