CID 22568764

Perfluoro-3-oxanonane-1-sulfonic acid

Structural Information

Molecular Formula
C8HF17O4S
SMILES
C(C(C(C(F)(F)F)(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/C8HF17O4S/c9-1(10,3(13,14)5(17,18)19)2(11,12)4(15,16)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)
InChIKey
VFIFNBRMFPEUOK-UHFFFAOYSA-N
Compound name
1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

515.93243 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.93971 162.9
[M+Na]+ 538.92165 165.8
[M-H]- 514.92515 170.3
[M+NH4]+ 533.96625 172.3
[M+K]+ 554.89559 174.3
[M+H-H2O]+ 498.92969 151.0
[M+HCOO]- 560.93063 183.5
[M+CH3COO]- 574.94628 232.3
[M+Na-2H]- 536.90710 161.8
[M]+ 515.93188 164.4
[M]- 515.93298 164.4
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