CID 22639323

1262446-14-9

Structural Information

Molecular Formula
C12H5F21O4S
SMILES
C(COS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H5F21O4S/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)
InChIKey
OFTBQTJOEGXRAL-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

643.95734 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.96462 153.0
[M+Na]+ 666.94656 153.0
[M+NH4]+ 661.99116 153.0
[M+K]+ 682.92050 153.0
[M-H]- 642.95006 153.0
[M+Na-2H]- 664.93201 153.0
[M]+ 643.95679 153.0
[M]- 643.95789 153.0
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