CID 101266883

Ns00114949

Structural Information

Molecular Formula
C18H12F13N2
SMILES
C1=CN=CC=C1C2=CC=[N+](C=C2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C18H12F13N2/c19-13(20,5-10-33-8-3-12(4-9-33)11-1-6-32-7-2-11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h1-4,6-9H,5,10H2/q+1
InChIKey
YWWAGWXFPJDFDR-UHFFFAOYSA-N
Compound name
4-pyridin-4-yl-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

0
References

0
Patents

503.07928 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.08656 205.5
[M+Na]+ 526.06850 214.3
[M-H]- 502.07200 195.0
[M+NH4]+ 521.11310 208.9
[M+K]+ 542.04244 201.9
[M+H-H2O]+ 486.07654 189.6
[M+HCOO]- 548.07748 202.3
[M+CH3COO]- 562.09313 231.9
[M+Na-2H]- 524.05395 211.6
[M]+ 503.07873 185.9
[M]- 503.07983 185.9
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.