CID 168509897

U-ether-pfsa

Structural Information

Molecular Formula
C9HF17O4S
SMILES
C(=C(/OC(F)(F)F)\F)(\C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)/F
InChI
InChI=1S/C9HF17O4S/c10-1(2(11)30-9(24,25)26)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)31(27,28)29/h(H,27,28,29)/b2-1-
InChIKey
VIRCPDKGBHOIBS-UPHRSURJSA-N
Compound name
(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,8-tetradecafluoro-8-(trifluoromethoxy)oct-7-ene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.93243 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.93971 170.8
[M+Na]+ 550.92165 174.9
[M-H]- 526.92515 179.1
[M+NH4]+ 545.96625 181.8
[M+K]+ 566.89559 183.1
[M+H-H2O]+ 510.92969 160.8
[M+HCOO]- 572.93063 187.0
[M+CH3COO]- 586.94628 233.8
[M+Na-2H]- 548.90710 169.5
[M]+ 527.93188 170.3
[M]- 527.93298 170.3
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.