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
2
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 183.6
[M+Na]+ 641.00497 188.5
[M-H]- 617.00847 189.6
[M+NH4]+ 636.04957 194.5
[M+K]+ 656.97891 196.8
[M+H-H2O]+ 601.01301 172.9
[M+HCOO]- 663.01395 207.3
[M+CH3COO]- 677.02960 251.8
[M+Na-2H]- 638.99042 181.2
[M]+ 618.01520 185.7
[M]- 618.01630 185.7
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