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
3
Annotation Hits

1
References

0
Patents

443.9701 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.977376 177.6
[M+Na]+ 466.959318 159.9
[M-H]- 442.962824 160.0
[M+NH4]+ 462.003923 163.4
[M+K]+ 482.933258 182.3
[M+H-H2O]+ 426.967360 163.8
[M+HCOO]- 488.968301 177.2
[M+CH3COO]- 502.983951 220.6
[M+Na-2H]- 464.944766 181.3
[M]+ 443.96955142 157.8
[M]- 443.97064858 157.8
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