CID 156600025

Ns00114942

Structural Information

Molecular Formula
C14H15F13N3
SMILES
CCCC[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/C14H15F13N3/c1-2-3-5-29-7-28-30(8-29)6-4-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7-8H,2-6H2,1H3/q+1
InChIKey
IRJKSKZWUPLERA-UHFFFAOYSA-N
Compound name
4-butyl-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

472.10583 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.11311 193.9
[M+Na]+ 495.09505 202.7
[M-H]- 471.09855 179.9
[M+NH4]+ 490.13965 199.5
[M+K]+ 511.06899 192.7
[M+H-H2O]+ 455.10309 180.2
[M+HCOO]- 517.10403 190.7
[M+CH3COO]- 531.11968 227.6
[M+Na-2H]- 493.08050 198.8
[M]+ 472.10528 175.8
[M]- 472.10638 175.8
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.