CID 101757817

Ns00114959

Structural Information

Molecular Formula
C8H8F9N2S
SMILES
C1=CC=[N+](N=C1)CCC(C(F)(F)S(F)(F)(F)(F)F)(F)F
InChI
InChI=1S/C8H8F9N2S/c9-7(10,3-6-19-5-2-1-4-18-19)8(11,12)20(13,14,15,16)17/h1-2,4-5H,3,6H2/q+1
InChIKey
JBBILWNFQVLZQB-UHFFFAOYSA-N
Compound name
pentafluoro-(1,1,2,2-tetrafluoro-4-pyridazin-1-ium-1-ylbutyl)-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.02646 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.03374 149.4
[M+Na]+ 358.01568 159.7
[M-H]- 334.01918 140.0
[M+NH4]+ 353.06028 160.7
[M+K]+ 373.98962 149.1
[M+H-H2O]+ 318.02372 138.7
[M+HCOO]- 380.02466 152.9
[M+CH3COO]- 394.04031 198.6
[M+Na-2H]- 356.00113 153.1
[M]+ 335.02591 137.9
[M]- 335.02701 137.9
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.