CID 131845058

Dtxsid10896158

Structural Information

Molecular Formula
C24H21F21O3S
SMILES
CCCCCCOC1=CC=C(C=C1)S(=O)(=O)CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C24H21F21O3S/c1-2-3-4-5-11-48-13-6-8-14(9-7-13)49(46,47)12-10-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h6-9H,2-5,10-12H2,1H3
InChIKey
VQOJLJBNCWMMCA-UHFFFAOYSA-N
Compound name
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfonyl)-4-hexoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.0876 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.09488 216.3
[M+Na]+ 811.07682 219.2
[M-H]- 787.08032 223.4
[M+NH4]+ 806.12142 228.5
[M+K]+ 827.05076 232.4
[M+H-H2O]+ 771.08486 203.2
[M+HCOO]- 833.08580 236.6
[M+CH3COO]- 847.10145 274.5
[M+Na-2H]- 809.06227 212.5
[M]+ 788.08705 218.0
[M]- 788.08815 218.0
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.