CID 156600059

Ns00114938

Structural Information

Molecular Formula
C12H15F9N3
SMILES
CCCC[N+]1=CN(N=C1)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H15F9N3/c1-2-3-5-23-7-22-24(8-23)6-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h7-8H,2-6H2,1H3/q+1
InChIKey
SQCRQABCVIBMBQ-UHFFFAOYSA-N
Compound name
4-butyl-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

372.1122 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.11948 174.4
[M+Na]+ 395.10142 183.2
[M-H]- 371.10492 163.7
[M+NH4]+ 390.14602 184.1
[M+K]+ 411.07536 173.6
[M+H-H2O]+ 355.10946 162.9
[M+HCOO]- 417.11040 178.6
[M+CH3COO]- 431.12605 209.8
[M+Na-2H]- 393.08687 179.7
[M]+ 372.11165 162.6
[M]- 372.11275 162.6
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.