CID 2782396

1h,1h-nonafluoropentyl p-toluenesulfonate

Structural Information

Molecular Formula
C12H9F9O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F9O3S/c1-7-2-4-8(5-3-7)25(22,23)24-6-9(13,14)10(15,16)11(17,18)12(19,20)21/h2-5H,6H2,1H3
InChIKey
JOEIRBYDVFVESF-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,5-nonafluoropentyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.01288 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02016 196.0
[M+Na]+ 427.00210 196.8
[M+NH4]+ 422.04670 195.1
[M+K]+ 442.97604 193.6
[M-H]- 403.00560 188.1
[M+Na-2H]- 424.98755 193.3
[M]+ 404.01233 193.8
[M]- 404.01343 193.8
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.