CID 168509889

H-di-unsaturated-pfos

Structural Information

Molecular Formula
C8H2F12O3S
SMILES
C(/C(=C(/C(=C(/C(F)(F)F)\F)/F)\F)/F)(C(C(F)(F)S(=O)(=O)O)(F)F)F
InChI
InChI=1S/C8H2F12O3S/c9-1(3(11)5(13)7(16,17)18)2(10)4(12)6(14,15)8(19,20)24(21,22)23/h4H,(H,21,22,23)/b2-1+,5-3+
InChIKey
LNGRXZMPSVBCIP-NRNIAZNESA-N
Compound name
(4E,6E)-1,1,2,2,3,4,5,6,7,8,8,8-dodecafluoroocta-4,6-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.9533 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.96058 161.8
[M+Na]+ 428.94252 168.9
[M-H]- 404.94602 146.4
[M+NH4]+ 423.98712 172.8
[M+K]+ 444.91646 165.2
[M+H-H2O]+ 388.95056 148.6
[M+HCOO]- 450.95150 172.0
[M+CH3COO]- 464.96715 214.7
[M+Na-2H]- 426.92797 157.4
[M]+ 405.95275 144.0
[M]- 405.95385 144.0
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.