CID 2735449

70918-00-2

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

C1CN(CCN1)C(=O)C2COC3=CC=CC=C3O2

InChI

InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2

InChIKey

FLUPDJNTYCSBJZ-UHFFFAOYSA-N

Compound name

2,3-dihydro-1,4-benzodioxin-3-yl(piperazin-1-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 147
Patents: 248.11609 Da
Monoisotopic Mass: 0.7
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]+	249.123366	156.0
[M+Na]+	271.105308	159.9
[M-H]-	247.108814	159.1
[M+NH4]+	266.149913	167.1
[M+K]+	287.079248	158.7
[M+H-H2O]+	231.113350	146.7
[M+HCOO]-	293.114291	166.9
[M+CH3COO]-	307.129941	165.3
[M+Na-2H]-	269.090756	161.4
[M]+	248.11554142	149.9
[M]-	248.11663858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe