CID 16611

Brn 0899380

Structural Information

Molecular Formula
C20H21FN2O3
SMILES
C1CN(CCN1CC2OC3=CC=CC=C3O2)CC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H21FN2O3/c21-16-7-5-15(6-8-16)17(24)13-22-9-11-23(12-10-22)14-20-25-18-3-1-2-4-19(18)26-20/h1-8,20H,9-14H2
InChIKey
GDDDHZNLRSVFKC-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-2-ylmethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.15363 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16091 184.5
[M+Na]+ 379.14285 189.8
[M-H]- 355.14635 191.3
[M+NH4]+ 374.18745 193.7
[M+K]+ 395.11679 186.8
[M+H-H2O]+ 339.15089 173.4
[M+HCOO]- 401.15183 196.9
[M+CH3COO]- 415.16748 193.2
[M+Na-2H]- 377.12830 184.5
[M]+ 356.15308 181.9
[M]- 356.15418 181.9
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.