CID 3025096

Brn 0297376

Structural Information

Molecular Formula

C₂₀H₂₆N₂O

SMILES

C1CN(CCN1)CCCC2=CC=C(C=C2)COC3=CC=CC=C3

InChI

InChI=1S/C20H26N2O/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-14-22-15-12-21-13-16-22/h1-3,6-11,21H,4-5,12-17H2

InChIKey

PIERXXBCGRSNCW-UHFFFAOYSA-N

Compound name

1-[3-[4-(phenoxymethyl)phenyl]propyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.2045 Da
Monoisotopic Mass: 3.5
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]+	311.211776	176.8
[M+Na]+	333.193718	179.3
[M-H]-	309.197224	180.3
[M+NH4]+	328.238323	186.8
[M+K]+	349.167658	173.0
[M+H-H2O]+	293.201760	165.5
[M+HCOO]-	355.202701	192.0
[M+CH3COO]-	369.218351	184.6
[M+Na-2H]-	331.179166	179.9
[M]+	310.20395142	171.6
[M]-	310.20504858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe