CID 91350838

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate

Structural Information

Molecular Formula
C8H5F13O4S
SMILES
C(COS(=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/C8H5F13O4S/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)
InChIKey
BGJBRLCWYHDOSY-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

443.9701 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.97738 183.0
[M+Na]+ 466.95932 182.6
[M+NH4]+ 462.00392 181.9
[M+K]+ 482.93326 181.4
[M-H]- 442.96282 178.2
[M+Na-2H]- 464.94477 180.8
[M]+ 443.96955 181.5
[M]- 443.97065 181.5
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