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]+ 528.93971 168.4
[M+Na]+ 550.92165 171.9
[M-H]- 526.92515 177.3
[M+NH4]+ 545.96625 179.2
[M+K]+ 566.89559 180.8
[M+H-H2O]+ 510.92969 156.7
[M+HCOO]- 572.93063 187.0
[M+CH3COO]- 586.94628 234.9
[M+Na-2H]- 548.90710 167.3
[M]+ 527.93188 169.7
[M]- 527.93298 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.