CID 101364727

3-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)thio]-2-methylpropanoic acid lithium salt

Structural Information

Molecular Formula
C14H11F17O2S
SMILES
CC(CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
InChI
InChI=1S/C14H11F17O2S/c1-5(6(32)33)4-34-3-2-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h5H,2-4H2,1H3,(H,32,33)
InChIKey
XYEXGVGXNGEOFY-UHFFFAOYSA-N
Compound name
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.0208 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.02808 164.1
[M+Na]+ 589.01002 164.1
[M+NH4]+ 584.05462 163.8
[M+K]+ 604.98396 164.2
[M-H]- 565.01352 162.6
[M+Na-2H]- 586.99547 164.2
[M]+ 566.02025 163.6
[M]- 566.02135 163.6
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.