CID 97737

1044-59-3

Structural Information

Molecular Formula

C₁₉H₂₂N₂O₂

SMILES

C1CN(CCN1CC2COC3=CC=CC=C3O2)C4=CC=CC=C4

InChI

InChI=1S/C19H22N2O2/c1-2-6-16(7-3-1)21-12-10-20(11-13-21)14-17-15-22-18-8-4-5-9-19(18)23-17/h1-9,17H,10-15H2

InChIKey

IQNPJIIGYJNFJB-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 310.16812 Da
Monoisotopic Mass: 3.3
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]+	311.175396	174.6
[M+Na]+	333.157338	178.5
[M-H]-	309.160844	181.7
[M+NH4]+	328.201943	183.5
[M+K]+	349.131278	175.7
[M+H-H2O]+	293.165380	162.8
[M+HCOO]-	355.166321	186.7
[M+CH3COO]-	369.181971	183.2
[M+Na-2H]-	331.142786	179.5
[M]+	310.16757142	169.6
[M]-	310.16866858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe