CID 168509900

6:2/8:2 ftmap sulfoxide

Structural Information

Molecular Formula
C23H17F30O5PS2
SMILES
C1C(COP(=O)(O1)O)(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CS(=O)CCC(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/C23H17F30O5PS2/c24-10(25,12(28,29)15(34,35)18(40,41)20(44,45)22(48,49)50)1-3-60-7-9(5-57-59(54,55)58-6-9)8-61(56)4-2-11(26,27)13(30,31)14(32,33)16(36,37)17(38,39)19(42,43)21(46,47)23(51,52)53/h1-8H2,(H,54,55)
InChIKey
ZMTKQHCUHUPFKT-UHFFFAOYSA-N
Compound name
5-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfinylmethyl)-2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-1,3,2lambda5-dioxaphosphinane 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1037.9775 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.9848 264.8
[M+Na]+ 1060.9667 265.4
[M-H]- 1036.9702 275.7
[M+NH4]+ 1056.0113 278.1
[M+K]+ 1076.9407 280.9
[M+H-H2O]+ 1020.9748 250.1
[M+HCOO]- 1082.9757 281.3
[M+CH3COO]- 1096.9914 285.8
[M+Na-2H]- 1058.9522 260.4
[M]+ 1037.9770 265.0
[M]- 1037.9780 265.0
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

No patent data available for this compound.