CID 139597363

Ns00006657

Structural Information

Molecular Formula
C13H20F10O9P2S2
SMILES
C(CSCC(COP(=O)(O)O)(COP(=O)(O)O)CS(=O)CCC(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F
InChI
InChI=1S/C13H20F10O9P2S2/c14-10(15,12(18,19)20)1-3-35-7-9(5-31-33(24,25)26,6-32-34(27,28)29)8-36(30)4-2-11(16,17)13(21,22)23/h1-8H2,(H2,24,25,26)(H2,27,28,29)
InChIKey
URWFYYICOVFYIA-UHFFFAOYSA-N
Compound name
[2-(3,3,4,4,4-pentafluorobutylsulfanylmethyl)-2-(3,3,4,4,4-pentafluorobutylsulfinylmethyl)-3-phosphonooxypropyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.98645 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.99373 210.4
[M+Na]+ 658.97567 205.0
[M-H]- 634.97917 211.4
[M+NH4]+ 654.02027 215.1
[M+K]+ 674.94961 210.5
[M+H-H2O]+ 618.98371 184.5
[M+HCOO]- 680.98465 221.8
[M+CH3COO]- 695.00030 243.6
[M+Na-2H]- 656.96112 194.5
[M]+ 635.98590 209.8
[M]- 635.98700 209.8
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.