CID 101757814

Ns00114954

Structural Information

Molecular Formula
C9H9F9NS
SMILES
C1=CC=[N+](C=C1)CCC(C(F)(F)S(F)(F)(F)(F)F)(F)F
InChI
InChI=1S/C9H9F9NS/c10-8(11,4-7-19-5-2-1-3-6-19)9(12,13)20(14,15,16,17)18/h1-3,5-6H,4,7H2/q+1
InChIKey
PAPGTILUXIAAQS-UHFFFAOYSA-N
Compound name
pentafluoro-(1,1,2,2-tetrafluoro-4-pyridin-1-ium-1-ylbutyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0312 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.03848 150.4
[M+Na]+ 357.02042 160.3
[M-H]- 333.02392 142.1
[M+NH4]+ 352.06502 163.0
[M+K]+ 372.99436 149.7
[M+H-H2O]+ 317.02846 140.2
[M+HCOO]- 379.02940 154.7
[M+CH3COO]- 393.04505 199.0
[M+Na-2H]- 355.00587 153.4
[M]+ 334.03065 138.8
[M]- 334.03175 138.8
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.