CID 19818189

3dotfp

Structural Information

Molecular Formula
C13H15F3O2
SMILES
CCCC1COC(OC1)C2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C13H15F3O2/c1-2-3-8-6-17-13(18-7-8)9-4-10(14)12(16)11(15)5-9/h4-5,8,13H,2-3,6-7H2,1H3
InChIKey
YKPATWGZZFCTCJ-UHFFFAOYSA-N
Compound name
5-propyl-2-(3,4,5-trifluorophenyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

260.10242 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10970 157.2
[M+Na]+ 283.09164 165.3
[M-H]- 259.09514 161.3
[M+NH4]+ 278.13624 171.7
[M+K]+ 299.06558 163.9
[M+H-H2O]+ 243.09968 147.7
[M+HCOO]- 305.10062 172.9
[M+CH3COO]- 319.11627 197.1
[M+Na-2H]- 281.07709 159.7
[M]+ 260.10187 153.9
[M]- 260.10297 153.9
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.