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
2
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 189.9
[M+Na]+ 439.08630 196.5
[M-H]- 415.08980 186.4
[M+NH4]+ 434.13090 197.1
[M+K]+ 455.06024 194.0
[M+H-H2O]+ 399.09434 177.0
[M+HCOO]- 461.09528 191.4
[M+CH3COO]- 475.11093 220.4
[M+Na-2H]- 437.07175 191.1
[M]+ 416.09653 179.6
[M]- 416.09763 179.6
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.