CID 4218319

1-{4-[(2h-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2,2,3,3,4,4,4-heptafluorobutan-1-one

Structural Information

Molecular Formula
C16H15F7N2O3
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C16H15F7N2O3/c17-14(18,15(19,20)16(21,22)23)13(26)25-5-3-24(4-6-25)8-10-1-2-11-12(7-10)28-9-27-11/h1-2,7H,3-6,8-9H2
InChIKey
CEOUNYCXGKQTNL-UHFFFAOYSA-N
Compound name
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.09708 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10436 193.8
[M+Na]+ 439.08630 195.7
[M+NH4]+ 434.13090 193.6
[M+K]+ 455.06024 194.5
[M-H]- 415.08980 187.4
[M+Na-2H]- 437.07175 191.0
[M]+ 416.09653 191.8
[M]- 416.09763 191.8
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.