CID 131717604

4-(pentafluorosulfanyl)perfluorobutyl sulfonic acid

Structural Information

Molecular Formula
C4HF13O3S2
SMILES
C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(C(F)(F)S(=O)(=O)O)(F)F
InChI
InChI=1S/C4HF13O3S2/c5-1(6,3(9,10)21(18,19)20)2(7,8)4(11,12)22(13,14,15,16)17/h(H,18,19,20)
InChIKey
KPEXJJSCKDVSIK-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4-octafluoro-4-(pentafluoro-lambda6-sulfanyl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

407.91595 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.92323 156.4
[M+Na]+ 430.90517 165.4
[M-H]- 406.90867 140.4
[M+NH4]+ 425.94977 165.5
[M+K]+ 446.87911 160.4
[M+H-H2O]+ 390.91321 142.9
[M+HCOO]- 452.91415 148.4
[M+CH3COO]- 466.92980 212.3
[M+Na-2H]- 428.89062 156.7
[M]+ 407.91540 139.9
[M]- 407.91650 139.9
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.