CID 20445477

1-[2-(tridecafluorohexyl)ethyl]pyridinium

Structural Information

Molecular Formula
C13H9F13N
SMILES
C1=CC=[N+](C=C1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F13N/c14-8(15,4-7-27-5-2-1-3-6-27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-3,5-6H,4,7H2/q+1
InChIKey
IWKHPOSBTVOEFD-UHFFFAOYSA-N
Compound name
1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

426.05273 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.06001 182.8
[M+Na]+ 449.04195 191.6
[M-H]- 425.04545 170.6
[M+NH4]+ 444.08655 190.5
[M+K]+ 465.01589 181.5
[M+H-H2O]+ 409.04999 169.5
[M+HCOO]- 471.05093 181.5
[M+CH3COO]- 485.06658 219.2
[M+Na-2H]- 447.02740 189.4
[M]+ 426.05218 162.4
[M]- 426.05328 162.4
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

patents stripe