CID 115497

1-(4-(alpha-(p-chlorophenyl)benzyloxy)butyl)-4-(2-pyrimidyl)piperazine oxalate

Structural Information

Molecular Formula

C₂₅H₂₉ClN₄O

SMILES

C1CN(CCN1CCCCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C4=NC=CC=N4

InChI

InChI=1S/C25H29ClN4O/c26-23-11-9-22(10-12-23)24(21-7-2-1-3-8-21)31-20-5-4-15-29-16-18-30(19-17-29)25-27-13-6-14-28-25/h1-3,6-14,24H,4-5,15-20H2

InChIKey

QJINFYIOCRGTSY-UHFFFAOYSA-N

Compound name

2-[4-[4-[(4-chlorophenyl)-phenylmethoxy]butyl]piperazin-1-yl]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 436.203 Da
Monoisotopic Mass: 4.9
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]+	437.210276	206.5
[M+Na]+	459.192218	209.4
[M-H]-	435.195724	210.9
[M+NH4]+	454.236823	209.3
[M+K]+	475.166158	200.8
[M+H-H2O]+	419.200260	191.1
[M+HCOO]-	481.201201	213.8
[M+CH3COO]-	495.216851	211.5
[M+Na-2H]-	457.177666	207.5
[M]+	436.20245142	204.7
[M]-	436.20354858	204.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.