CID 12117503

Ns00114946

Structural Information

Molecular Formula
C13H9F17N3
SMILES
CC1=[N+](C(=NN1C)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
InChI
InChI=1S/C13H9F17N3/c1-4-32(2)5(31-33(4)3)6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-3H3/q+1
InChIKey
FIKDSGKREKIYRC-UHFFFAOYSA-N
Compound name
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.0525 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.05978 202.3
[M+Na]+ 553.04172 213.3
[M-H]- 529.04522 187.3
[M+NH4]+ 548.08632 198.7
[M+K]+ 569.01566 204.1
[M+H-H2O]+ 513.04976 188.0
[M+HCOO]- 575.05070 215.1
[M+CH3COO]- 589.06635 238.2
[M+Na-2H]- 551.02717 207.2
[M]+ 530.05195 177.5
[M]- 530.05305 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.