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: 1
Patents: 352.1423 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe