CID 139596679

8-(pentafluorosulfanyl)perfluorooctyl sulfonic acid

Structural Information

Molecular Formula
C8HF21O3S2
SMILES
C(C(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F
InChI
InChI=1S/C8HF21O3S2/c9-1(10,3(13,14)5(17,18)7(21,22)33(30,31)32)2(11,12)4(15,16)6(19,20)8(23,24)34(25,26,27,28)29/h(H,30,31,32)
InChIKey
PTFLVXXNVSLTOC-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(pentafluoro-lambda6-sulfanyl)octane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

607.9032 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.91048 180.9
[M+Na]+ 630.89242 182.1
[M-H]- 606.89592 185.8
[M+NH4]+ 625.93702 189.6
[M+K]+ 646.86636 193.2
[M+H-H2O]+ 590.90046 169.3
[M+HCOO]- 652.90140 197.6
[M+CH3COO]- 666.91705 244.2
[M+Na-2H]- 628.87787 179.4
[M]+ 607.90265 180.7
[M]- 607.90375 180.7
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

No patent data available for this compound.