CID 51445

71923-01-8

Structural Information

Molecular Formula

C₂₁H₂₁ClN₂O₃

SMILES

C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

InChI

InChI=1S/C21H21ClN2O3/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18/h1-9H,10-15H2

InChIKey

QPIRWBYRKYGHDQ-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 384.12408 Da
Monoisotopic Mass: 4.5
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]+	385.13136	190.5
[M+Na]+	407.11330	207.4
[M+NH4]+	402.15790	198.2
[M+K]+	423.08724	200.5
[M-H]-	383.11680	200.0
[M+Na-2H]-	405.09875	199.4
[M]+	384.12353	196.1
[M]-	384.12463	196.1

Literature stripe

literature stripe

Patent stripe

patents stripe