CID 85791444

4-((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thio)butane-1-thiol

Structural Information

Molecular Formula
C12H13F13S2
SMILES
C(CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CS
InChI
InChI=1S/C12H13F13S2/c13-7(14,3-6-27-5-2-1-4-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h26H,1-6H2
InChIKey
IWRNCVRDDHBTAD-UHFFFAOYSA-N
Compound name
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)butane-1-thiol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

468.02512 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.03240 186.2
[M+Na]+ 491.01434 192.0
[M-H]- 467.01784 170.2
[M+NH4]+ 486.05894 193.8
[M+K]+ 506.98828 186.0
[M+H-H2O]+ 451.02238 170.2
[M+HCOO]- 513.02332 176.0
[M+CH3COO]- 527.03897 231.3
[M+Na-2H]- 488.99979 183.9
[M]+ 468.02457 171.3
[M]- 468.02567 171.3
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

No patent data available for this compound.