CID 138402797

N,n,n,-triethylethanaminium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

Structural Information

Molecular Formula
C12H19F9NO3S
SMILES
CC[N+](CC)(CC)C(C)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H19F9NO3S/c1-5-22(6-2,7-3)8(4)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h8H,5-7H2,1-4H3/q+1
InChIKey
YHJYQOPSLSJYOP-UHFFFAOYSA-N
Compound name
triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

428.0942 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.10148 186.6
[M+Na]+ 451.08342 192.6
[M-H]- 427.08692 191.0
[M+NH4]+ 446.12802 195.4
[M+K]+ 467.05736 194.3
[M+H-H2O]+ 411.09146 165.5
[M+HCOO]- 473.09240 208.0
[M+CH3COO]- 487.10805 221.2
[M+Na-2H]- 449.06887 181.4
[M]+ 428.09365 188.2
[M]- 428.09475 188.2
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.