CID 23136180

120226-60-0

Structural Information

Molecular Formula
C12H5F21O3S
SMILES
C(CS(=O)(=O)O)C(C(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)(F)F)(F)F
InChI
InChI=1S/C12H5F21O3S/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)
InChIKey
AJMAYLFJZQYRHN-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

627.9624 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.96968 185.0
[M+Na]+ 650.95162 186.9
[M-H]- 626.95512 193.7
[M+NH4]+ 645.99622 195.3
[M+K]+ 666.92556 199.4
[M+H-H2O]+ 610.95966 171.1
[M+HCOO]- 672.96060 203.6
[M+CH3COO]- 686.97625 249.6
[M+Na-2H]- 648.93707 183.9
[M]+ 627.96185 186.0
[M]- 627.96295 186.0
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

patents stripe