CID 3084518

30769-88-1

Structural Information

Molecular Formula
C17H9F23OS
SMILES
CC(=C)C(=O)SCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H9F23OS/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3
InChIKey
ZBPHBMSKQBHWJR-UHFFFAOYSA-N
Compound name
S-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.0007 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.00798 152.7
[M+Na]+ 720.98992 152.7
[M+NH4]+ 716.03452 152.7
[M+K]+ 736.96386 152.7
[M-H]- 696.99342 152.7
[M+Na-2H]- 718.97537 152.7
[M]+ 698.00015 152.7
[M]- 698.00125 152.7
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.