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]+ 604.976376 224.2
[M+Na]+ 626.958318 237.9
[M-H]- 602.961824 211.1
[M+NH4]+ 622.002923 225.5
[M+K]+ 642.932258 231.6
[M+H-H2O]+ 586.966360 205.0
[M+HCOO]- 648.967301 215.1
[M+CH3COO]- 662.982951 254.2
[M+Na-2H]- 624.943766 221.7
[M]+ 603.96855142 199.0
[M]- 603.96964858 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.