CID 112729

1-[2-(heptadecafluorooctyl)ethyl]pyridinium

Structural Information

Molecular Formula
C15H9F17N
SMILES
C1=CC=[N+](C=C1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C15H9F17N/c16-8(17,4-7-33-5-2-1-3-6-33)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-3,5-6H,4,7H2/q+1
InChIKey
OKKXTBAGCBQRJU-UHFFFAOYSA-N
Compound name
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

12
Patents

526.0463 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.05358 204.7
[M+Na]+ 549.03552 213.5
[M-H]- 525.03902 189.9
[M+NH4]+ 544.08012 187.4
[M+K]+ 565.00946 203.3
[M+H-H2O]+ 509.04356 189.2
[M+HCOO]- 571.04450 205.9
[M+CH3COO]- 585.06015 236.1
[M+Na-2H]- 547.02097 210.3
[M]+ 526.04575 178.1
[M]- 526.04685 178.1
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