CID 765879

67361-21-1

Structural Information

Molecular Formula

C₁₈H₂₀N₂O₂

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4

InChI

InChI=1S/C18H20N2O2/c1-2-4-16(5-3-1)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)22-14-21-17/h1-7,12H,8-11,13-14H2

InChIKey

ZKSRSKFDFAONDA-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)-4-phenylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 296.15247 Da
Monoisotopic Mass: 3.4
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]+	297.159746	168.8
[M+Na]+	319.141688	174.3
[M-H]-	295.145194	176.8
[M+NH4]+	314.186293	180.6
[M+K]+	335.115628	171.7
[M+H-H2O]+	279.149730	158.8
[M+HCOO]-	341.150671	183.8
[M+CH3COO]-	355.166321	179.0
[M+Na-2H]-	317.127136	172.3
[M]+	296.15192142	166.1
[M]-	296.15301858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe