CID 87646440

Dtxsid601349615

Structural Information

Molecular Formula
C9H3F17O3S
SMILES
COS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H3F17O3S/c1-29-30(27,28)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h1H3
InChIKey
COFAUAQGLOUUBP-UHFFFAOYSA-N
Compound name
methyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

513.9531 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.96038 167.8
[M+Na]+ 536.94232 171.8
[M-H]- 512.94582 174.7
[M+NH4]+ 531.98692 178.4
[M+K]+ 552.91626 180.5
[M+H-H2O]+ 496.95036 156.6
[M+HCOO]- 558.95130 189.4
[M+CH3COO]- 572.96695 235.2
[M+Na-2H]- 534.92777 166.9
[M]+ 513.95255 170.1
[M]- 513.95365 170.1
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

patents stripe