CID 13859683

104568-28-7

Structural Information

Molecular Formula
C8H9F9OS
SMILES
C(CSCCO)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H9F9OS/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17/h18H,1-4H2
InChIKey
BZEGSOOPSLUPSS-UHFFFAOYSA-N
Compound name
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

324.02304 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.03032 159.0
[M+Na]+ 347.01226 166.3
[M-H]- 323.01576 146.6
[M+NH4]+ 342.05686 172.2
[M+K]+ 362.98620 162.3
[M+H-H2O]+ 307.02030 147.3
[M+HCOO]- 369.02124 160.0
[M+CH3COO]- 383.03689 203.5
[M+Na-2H]- 344.99771 159.5
[M]+ 324.02249 148.2
[M]- 324.02359 148.2
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