CID 12033153

113823-56-6

Structural Information

Molecular Formula
C17H11F17O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C17H11F17O3S/c1-8-2-4-9(5-3-8)38(35,36)37-7-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5H,6-7H2,1H3
InChIKey
WGCSEECKLMOBLT-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

618.01575 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.02303 163.8
[M+Na]+ 641.00497 163.9
[M+NH4]+ 636.04957 163.6
[M+K]+ 656.97891 164.1
[M-H]- 617.00847 162.5
[M+Na-2H]- 638.99042 164.1
[M]+ 618.01520 163.4
[M]- 618.01630 163.4
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

patents stripe