CID 139594958

Kpflsa_i n=8

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

527.93243 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.939706 168.4
[M+Na]+ 550.921648 171.9
[M-H]- 526.925154 177.3
[M+NH4]+ 545.966253 179.2
[M+K]+ 566.895588 180.8
[M+H-H2O]+ 510.929690 156.7
[M+HCOO]- 572.930631 187.0
[M+CH3COO]- 586.946281 234.9
[M+Na-2H]- 548.907096 167.3
[M]+ 527.93188142 169.7
[M]- 527.93297858 169.7
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.