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]+ 465.026716 190.6
[M+Na]+ 487.008658 200.8
[M-H]- 463.012164 181.3
[M+NH4]+ 482.053263 196.2
[M+K]+ 502.982598 196.3
[M+H-H2O]+ 447.016700 174.1
[M+HCOO]- 509.017641 189.1
[M+CH3COO]- 523.033291 229.2
[M+Na-2H]- 484.994106 194.7
[M]+ 464.01889142 173.5
[M]- 464.01998858 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.