CID 139596366

7-(pentafluorosulfanyl)perfluoroheptyl sulfonic acid

Structural Information

Molecular Formula
C7HF19O3S2
SMILES
C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7HF19O3S2/c8-1(9,2(10,11)4(14,15)6(18,19)30(27,28)29)3(12,13)5(16,17)7(20,21)31(22,23,24,25)26/h(H,27,28,29)
InChIKey
OBNMRCHHPLBKRY-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-7-(pentafluoro-lambda6-sulfanyl)heptane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

557.9064 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.91368 173.4
[M+Na]+ 580.89562 175.1
[M-H]- 556.89912 177.1
[M+NH4]+ 575.94022 181.3
[M+K]+ 596.86956 184.6
[M+H-H2O]+ 540.90366 162.7
[M+HCOO]- 602.90460 190.7
[M+CH3COO]- 616.92025 237.1
[M+Na-2H]- 578.88107 171.6
[M]+ 557.90585 173.3
[M]- 557.90695 173.3
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.