CID 4983457

1h,1h-perfluoroheptyl p-toluenesulfonate

Structural Information

Molecular Formula
C14H9F13O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H9F13O3S/c1-7-2-4-8(5-3-7)31(28,29)30-6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,6H2,1H3
InChIKey
OHRRWZZYRZXFNZ-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.00647 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.01375 183.1
[M+Na]+ 526.99569 183.0
[M+NH4]+ 522.04029 182.1
[M+K]+ 542.96963 181.7
[M-H]- 502.99919 178.8
[M+Na-2H]- 524.98114 181.5
[M]+ 504.00592 181.8
[M]- 504.00702 181.8
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.