CID 94342

Dibozane

Structural Information

Molecular Formula

C₂₂H₂₆N₂O₄

SMILES

C1CN(CCN1CC2COC3=CC=CC=C3O2)CC4COC5=CC=CC=C5O4

InChI

InChI=1S/C22H26N2O4/c1-3-7-21-19(5-1)25-15-17(27-21)13-23-9-11-24(12-10-23)14-18-16-26-20-6-2-4-8-22(20)28-18/h1-8,17-18H,9-16H2

InChIKey

PDDQPUUOEBGDSN-UHFFFAOYSA-N

Compound name

1,4-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 4
Patents: 382.18927 Da
Monoisotopic Mass: 3.0
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]+	383.19655	192.8
[M+Na]+	405.17849	195.7
[M-H]-	381.18199	201.2
[M+NH4]+	400.22309	196.7
[M+K]+	421.15243	195.3
[M+H-H2O]+	365.18653	180.0
[M+HCOO]-	427.18747	198.9
[M+CH3COO]-	441.20312	199.5
[M+Na-2H]-	403.16394	196.3
[M]+	382.18872	188.9
[M]-	382.18982	188.9

Literature stripe

literature stripe

Patent stripe

patents stripe