CID 139596342

2-(12-chloro-perfluorododecoxy)-perfluoroethanesulfonic acid

Structural Information

Molecular Formula
C14HClF28O4S
SMILES
C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14HClF28O4S/c15-11(36,37)9(32,33)7(28,29)5(24,25)3(20,21)1(16,17)2(18,19)4(22,23)6(26,27)8(30,31)10(34,35)12(38,39)47-13(40,41)14(42,43)48(44,45)46/h(H,44,45,46)
InChIKey
NXUVKNKDXJQOLG-UHFFFAOYSA-N
Compound name
2-(12-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluorododecoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.88367 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.89095 152.5
[M+Na]+ 854.87289 152.5
[M+NH4]+ 849.91749 152.5
[M+K]+ 870.84683 152.5
[M-H]- 830.87639 152.5
[M+Na-2H]- 852.85834 152.5
[M]+ 831.88312 152.5
[M]- 831.88422 152.5
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.