CID 22568738

Perfluoro(2-((6-chlorohexyl)oxy)ethanesulfonic acid)

Structural Information

Molecular Formula
C8HClF16O4S
SMILES
C(C(C(C(F)(F)Cl)(F)F)(F)F)(C(C(OC(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)
InChIKey
GGOUUEMCWBTDMT-UHFFFAOYSA-N
Compound name
2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

58
Patents

531.90283 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.91011 172.3
[M+Na]+ 554.89205 172.1
[M+NH4]+ 549.93665 171.7
[M+K]+ 570.86599 171.8
[M-H]- 530.89555 170.2
[M+Na-2H]- 552.87750 171.6
[M]+ 531.90228 171.6
[M]- 531.90338 171.6
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

patents stripe