CID 12156233

125640-21-3

Structural Information

Molecular Formula
C12H7F17OS
SMILES
CC(=O)SCCC(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/C12H7F17OS/c1-4(30)31-3-2-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H2,1H3
InChIKey
FCWDPZFBROQQBN-UHFFFAOYSA-N
Compound name
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

521.9946 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.00188 163.8
[M+Na]+ 544.98382 163.8
[M+NH4]+ 540.02842 163.5
[M+K]+ 560.95776 163.9
[M-H]- 520.98732 162.3
[M+Na-2H]- 542.96927 163.9
[M]+ 521.99405 163.3
[M]- 521.99515 163.3
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

patents stripe