CID 486951

3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-6-methyl-1h-pyridin-2-one

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₃

SMILES

CCC1=C(NC(=O)C(=C1CC2=CC3=C(C=C2)OCCO3)N)C

InChI

InChI=1S/C17H20N2O3/c1-3-12-10(2)19-17(20)16(18)13(12)8-11-4-5-14-15(9-11)22-7-6-21-14/h4-5,9H,3,6-8,18H2,1-2H3,(H,19,20)

InChIKey

IIPADRMLKMKLKI-UHFFFAOYSA-N

Compound name

3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.1474 Da
Monoisotopic Mass: 1.6
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]+	301.154676	173.7
[M+Na]+	323.136618	182.1
[M-H]-	299.140124	179.8
[M+NH4]+	318.181223	185.0
[M+K]+	339.110558	178.9
[M+H-H2O]+	283.144660	164.9
[M+HCOO]-	345.145601	190.2
[M+CH3COO]-	359.161251	184.3
[M+Na-2H]-	321.122066	177.7
[M]+	300.14685142	173.5
[M]-	300.14794858	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.