CID 156599995

Ns00114940

Structural Information

Molecular Formula
C18H27F9N3
SMILES
CCCCCCCCCC[N+]1=CN(N=C1)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C18H27F9N3/c1-2-3-4-5-6-7-8-9-11-29-13-28-30(14-29)12-10-15(19,20)16(21,22)17(23,24)18(25,26)27/h13-14H,2-12H2,1H3/q+1
InChIKey
AEPGXQFCKSTJDJ-UHFFFAOYSA-N
Compound name
4-decyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.20612 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.21340 201.9
[M+Na]+ 479.19534 208.3
[M-H]- 455.19884 190.2
[M+NH4]+ 474.23994 208.4
[M+K]+ 495.16928 197.3
[M+H-H2O]+ 439.20338 189.3
[M+HCOO]- 501.20432 204.2
[M+CH3COO]- 515.21997 226.8
[M+Na-2H]- 477.18079 204.3
[M]+ 456.20557 192.3
[M]- 456.20667 192.3
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.