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]+ 406.960576 161.8
[M+Na]+ 428.942518 168.9
[M-H]- 404.946024 146.4
[M+NH4]+ 423.987123 172.8
[M+K]+ 444.916458 165.2
[M+H-H2O]+ 388.950560 148.6
[M+HCOO]- 450.951501 172.0
[M+CH3COO]- 464.967151 214.7
[M+Na-2H]- 426.927966 157.4
[M]+ 405.95275142 144.0
[M]- 405.95384858 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.