CID 101318432

2-(perfluorotetradecyl)ethylsulfonic acid

Structural Information

Molecular Formula
C16H5F29O3S
SMILES
C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H5F29O3S/c17-3(18,1-2-49(46,47)48)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1-2H2,(H,46,47,48)
InChIKey
SEGVHCXRUVNVCD-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

827.94965 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.95693 216.3
[M+Na]+ 850.93887 216.8
[M-H]- 826.94237 227.9
[M+NH4]+ 845.98347 228.1
[M+K]+ 866.91281 232.8
[M+H-H2O]+ 810.94691 201.6
[M+HCOO]- 872.94785 231.7
[M+CH3COO]- 886.96350 268.6
[M+Na-2H]- 848.92432 217.1
[M]+ 827.94910 216.2
[M]- 827.95020 216.2
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

No patent data available for this compound.