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
2
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 186.5
[M+Na]+ 476.99889 195.3
[M-H]- 453.00239 176.9
[M+NH4]+ 472.04349 194.9
[M+K]+ 492.97283 190.8
[M+H-H2O]+ 437.00693 172.2
[M+HCOO]- 499.00787 184.9
[M+CH3COO]- 513.02352 225.5
[M+Na-2H]- 474.98434 189.5
[M]+ 454.00912 174.9
[M]- 454.01022 174.9
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.