CID 156600023

Ns00114944

Structural Information

Molecular Formula
C20H27F13N3
SMILES
CCCCCCCCCC[N+]1=CN(N=C1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C20H27F13N3/c1-2-3-4-5-6-7-8-9-11-35-13-34-36(14-35)12-10-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13-14H,2-12H2,1H3/q+1
InChIKey
HYPXOGWDTVPVFD-UHFFFAOYSA-N
Compound name
4-decyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.19977 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.20705 220.4
[M+Na]+ 579.18899 226.8
[M-H]- 555.19249 205.5
[M+NH4]+ 574.23359 209.8
[M+K]+ 595.16293 215.6
[M+H-H2O]+ 539.19703 205.7
[M+HCOO]- 601.19797 227.1
[M+CH3COO]- 615.21362 243.4
[M+Na-2H]- 577.17444 222.6
[M]+ 556.19922 204.4
[M]- 556.20032 204.4
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.