CID 91490867

3-(pentadecafluoroheptyl)-5-(pentafluorophenyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C15F20N2O
SMILES
C1(=C(C(=C(C(=C1F)F)F)F)F)C2=NC(=NO2)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15F20N2O/c16-2-1(3(17)5(19)6(20)4(2)18)7-36-8(37-38-7)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)35
InChIKey
YROHNOYMVCOFGS-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-5-(2,3,4,5,6-pentafluorophenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

603.9691 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.97638 224.2
[M+Na]+ 626.95832 237.9
[M-H]- 602.96182 211.1
[M+NH4]+ 622.00292 225.5
[M+K]+ 642.93226 231.6
[M+H-H2O]+ 586.96636 205.0
[M+HCOO]- 648.96730 215.1
[M+CH3COO]- 662.98295 254.2
[M+Na-2H]- 624.94377 221.7
[M]+ 603.96855 199.0
[M]- 603.96965 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.