CID 4606547

3-phenyl-5-(tridecafluorohexyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C14H5F13N2O
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H5F13N2O/c15-9(16,8-28-7(29-30-8)6-4-2-1-3-5-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5H
InChIKey
FTSLLNVJWFPHQG-UHFFFAOYSA-N
Compound name
3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

464.01944 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.02672 190.6
[M+Na]+ 487.00866 200.8
[M-H]- 463.01216 181.3
[M+NH4]+ 482.05326 196.2
[M+K]+ 502.98260 196.3
[M+H-H2O]+ 447.01670 174.1
[M+HCOO]- 509.01764 189.1
[M+CH3COO]- 523.03329 229.2
[M+Na-2H]- 484.99411 194.7
[M]+ 464.01889 173.5
[M]- 464.01999 173.5
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.