CID 20734543

1h,1h,2h,2h-perfluorohexanesulphonic acid

Structural Information

Molecular Formula
C6H5F9O3S
SMILES
C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)
InChIKey
TXGIGTRUEITPSC-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

38
References

168
Patents

327.98157 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98885 154.7
[M+Na]+ 350.97079 163.2
[M-H]- 326.97429 142.8
[M+NH4]+ 346.01539 167.4
[M+K]+ 366.94473 159.9
[M+H-H2O]+ 310.97883 143.6
[M+HCOO]- 372.97977 155.7
[M+CH3COO]- 386.99542 200.4
[M+Na-2H]- 348.95624 158.1
[M]+ 327.98102 143.8
[M]- 327.98212 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe