CID 3623777

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]propan-1-one

Structural Information

Molecular Formula
C15H13F17N2O3S
SMILES
CCC(=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/C15H13F17N2O3S/c1-2-7(35)33-3-5-34(6-4-33)38(36,37)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h2-6H2,1H3
InChIKey
YZKLWOAXLICVPM-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]propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

624.03754 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.04482 190.8
[M+Na]+ 647.02676 197.9
[M-H]- 623.03026 199.9
[M+NH4]+ 642.07136 204.0
[M+K]+ 663.00070 205.2
[M+H-H2O]+ 607.03480 181.2
[M+HCOO]- 669.03574 214.3
[M+CH3COO]- 683.05139 251.3
[M+Na-2H]- 645.01221 188.9
[M]+ 624.03699 193.0
[M]- 624.03809 193.0
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.