CID 168447720

(4-chlorobutyl)(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfane

Structural Information

Molecular Formula
C12H12ClF13S
SMILES
C(CCCl)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H12ClF13S/c13-4-1-2-5-27-6-3-7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-6H2
InChIKey
KHQPYSHOGBQQKG-UHFFFAOYSA-N
Compound name
8-(4-chlorobutylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

470.01407 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.02135 186.5
[M+Na]+ 493.00329 194.0
[M-H]- 469.00679 171.7
[M+NH4]+ 488.04789 195.2
[M+K]+ 508.97723 187.4
[M+H-H2O]+ 453.01133 172.0
[M+HCOO]- 515.01227 177.2
[M+CH3COO]- 529.02792 231.0
[M+Na-2H]- 490.98874 185.6
[M]+ 470.01352 172.5
[M]- 470.01462 172.5
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.