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

literature stripe

Patent stripe

patents stripe