CID 86233917

Schembl5488884

Structural Information

Molecular Formula
C5H7F5O4S
SMILES
C(CC(C(F)(F)F)(F)F)COS(=O)(=O)O
InChI
InChI=1S/C5H7F5O4S/c6-4(7,5(8,9)10)2-1-3-14-15(11,12)13/h1-3H2,(H,11,12,13)
InChIKey
SZNKTIUSIMCHRA-UHFFFAOYSA-N
Compound name
4,4,5,5,5-pentafluoropentyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

257.99854 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.005816 143.7
[M+Na]+ 280.987758 152.0
[M-H]- 256.991264 136.4
[M+NH4]+ 276.032363 159.9
[M+K]+ 296.961698 149.8
[M+H-H2O]+ 240.995800 135.4
[M+HCOO]- 302.996741 152.3
[M+CH3COO]- 317.012391 186.3
[M+Na-2H]- 278.973206 147.5
[M]+ 257.99799142 141.0
[M]- 257.99908858 141.0
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