CID 156600071

Ns00114939

Structural Information

Molecular Formula
C15H21F9N3
SMILES
CCCCCCC[N+]1=CN(N=C1)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H21F9N3/c1-2-3-4-5-6-8-26-10-25-27(11-26)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3/q+1
InChIKey
WBKKHBIUSSRYCC-UHFFFAOYSA-N
Compound name
4-heptyl-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

414.15918 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16646 188.2
[M+Na]+ 437.14840 195.8
[M-H]- 413.15190 177.1
[M+NH4]+ 432.19300 196.3
[M+K]+ 453.12234 185.5
[M+H-H2O]+ 397.15644 176.2
[M+HCOO]- 459.15738 191.5
[M+CH3COO]- 473.17303 218.4
[M+Na-2H]- 435.13385 192.1
[M]+ 414.15863 177.6
[M]- 414.15973 177.6
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.