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
2
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 176.6
[M+Na]+ 427.00210 185.6
[M-H]- 403.00560 169.2
[M+NH4]+ 422.04670 187.3
[M+K]+ 442.97604 181.3
[M+H-H2O]+ 387.01014 163.7
[M+HCOO]- 449.01108 178.7
[M+CH3COO]- 463.02673 216.7
[M+Na-2H]- 424.98755 179.7
[M]+ 404.01233 168.3
[M]- 404.01343 168.3
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.