CID 3064421

102128-74-5

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

C1C(OC2=CC=CC=C2O1)CNCCC(=O)N

InChI

InChI=1S/C12H16N2O3/c13-12(15)5-6-14-7-9-8-16-10-3-1-2-4-11(10)17-9/h1-4,9,14H,5-8H2,(H2,13,15)

InChIKey

HHAWRZOCPUVVNZ-UHFFFAOYSA-N

Compound name

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.11609 Da
Monoisotopic Mass: 0.1
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]+	237.123366	153.1
[M+Na]+	259.105308	157.9
[M-H]-	235.108814	157.6
[M+NH4]+	254.149913	168.0
[M+K]+	275.079248	157.7
[M+H-H2O]+	219.113350	145.8
[M+HCOO]-	281.114291	173.0
[M+CH3COO]-	295.129941	195.6
[M+Na-2H]-	257.090756	160.4
[M]+	236.11554142	152.2
[M]-	236.11663858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe