CID 2782407

1h,1h-perfluorohexyl p-toluenesulfonate

Structural Information

Molecular Formula
C13H9F11O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F11O3S/c1-7-2-4-8(5-3-7)28(25,26)27-6-9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h2-5H,6H2,1H3
InChIKey
HDIPCCMMPQAPRF-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.00967 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01695 193.0
[M+Na]+ 476.99889 193.1
[M+NH4]+ 472.04349 191.8
[M+K]+ 492.97283 190.8
[M-H]- 453.00239 186.7
[M+Na-2H]- 474.98434 190.5
[M]+ 454.00912 191.1
[M]- 454.01022 191.1
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.