CID 1245700

774589-47-8

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
InChIKey
DMJGPASMZSNEAZ-UHFFFAOYSA-N
Compound name
1-[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

352.1423 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 183.0
[M+Na]+ 375.13152 188.0
[M-H]- 351.13502 191.4
[M+NH4]+ 370.17612 192.2
[M+K]+ 391.10546 186.3
[M+H-H2O]+ 335.13956 173.1
[M+HCOO]- 397.14050 195.9
[M+CH3COO]- 411.15615 192.2
[M+Na-2H]- 373.11697 182.8
[M]+ 352.14175 181.6
[M]- 352.14285 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.