CID 176514728

U-6:2 ftsa

Structural Information

Molecular Formula
C8H3F13O3S
SMILES
C(=C/S(=O)(=O)O)\C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H3F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H,(H,22,23,24)/b2-1+
InChIKey
DPLOQFIHXVSMMN-OWOJBTEDSA-N
Compound name
(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.95953 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.966806 173.5
[M+Na]+ 448.948748 182.0
[M-H]- 424.952254 158.0
[M+NH4]+ 443.993353 160.9
[M+K]+ 464.922688 177.8
[M+H-H2O]+ 408.956790 160.0
[M+HCOO]- 470.957731 175.7
[M+CH3COO]- 484.973381 217.2
[M+Na-2H]- 446.934196 176.8
[M]+ 425.95898142 155.4
[M]- 425.96007858 155.4
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.