CID 11495034

2-cyanophenyl nonafluorobutane-1-sulfonate

Structural Information

Molecular Formula
C11H4F9NO3S
SMILES
C1=CC=C(C(=C1)C#N)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H4F9NO3S/c12-8(13,10(16,17)18)9(14,15)11(19,20)25(22,23)24-7-4-2-1-3-6(7)5-21/h1-4H
InChIKey
QYJKOHQHCLZHIT-UHFFFAOYSA-N
Compound name
(2-cyanophenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.9768 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.98408 176.3
[M+Na]+ 423.96602 185.9
[M-H]- 399.96952 169.6
[M+NH4]+ 419.01062 185.5
[M+K]+ 439.93996 183.4
[M+H-H2O]+ 383.97406 158.0
[M+HCOO]- 445.97500 177.2
[M+CH3COO]- 459.99065 223.4
[M+Na-2H]- 421.95147 179.0
[M]+ 400.97625 163.1
[M]- 400.97735 163.1
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

No patent data available for this compound.