CID 3748544

1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one

Structural Information

Molecular Formula
C18H19F17N2O3S
SMILES
CCCCCC(=O)N1CCN(CC1)S(=O)(=O)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
InChI
InChI=1S/C18H19F17N2O3S/c1-2-3-4-5-10(38)36-6-8-37(9-7-36)41(39,40)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-9H2,1H3
InChIKey
OWZFIVLIZBBEEO-UHFFFAOYSA-N
Compound name
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]hexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.0845 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.09178 163.0
[M+Na]+ 689.07372 162.9
[M+NH4]+ 684.11832 162.7
[M+K]+ 705.04766 163.3
[M-H]- 665.07722 161.6
[M+Na-2H]- 687.05917 163.3
[M]+ 666.08395 162.6
[M]- 666.08505 162.6
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.