CID 139596555

Perfluoro-8-oxononane-1-sulfonic acid

Structural Information

Molecular Formula
C9HF17O4S
SMILES
C(=O)(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)C(F)(F)F
InChI
InChI=1S/C9HF17O4S/c10-2(11,1(27)3(12,13)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
PDOLHYOCFHGCQZ-UHFFFAOYSA-N
Compound name
1,1,2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-heptadecafluoro-8-oxononane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

527.93243 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.939706 168.7
[M+Na]+ 550.921648 172.2
[M-H]- 526.925154 177.7
[M+NH4]+ 545.966253 179.5
[M+K]+ 566.895588 181.1
[M+H-H2O]+ 510.929690 157.1
[M+HCOO]- 572.930631 187.4
[M+CH3COO]- 586.946281 234.3
[M+Na-2H]- 548.907096 167.6
[M]+ 527.93188142 170.0
[M]- 527.93297858 170.0
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.