CID 171390

54950-05-9

Structural Information

Molecular Formula
C20H12F26O7S
SMILES
C(COC(=O)CC(C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C20H12F26O7S/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-52-7(47)5-6(54(49,50)51)8(48)53-4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h6H,1-5H2,(H,49,50,51)
InChIKey
QWVKRJSQHBDUKF-UHFFFAOYSA-N
Compound name
1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

889.98883 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.99611 152.6
[M+Na]+ 912.97805 152.6
[M+NH4]+ 908.02265 152.6
[M+K]+ 928.95199 152.6
[M-H]- 888.98155 152.6
[M+Na-2H]- 910.96350 152.6
[M]+ 889.98828 152.6
[M]- 889.98938 152.6
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

patents stripe