CID 454341

139548-16-6

Structural Information

Molecular Formula

C₁₇H₂₃N₃O₂

SMILES

CCC1=C(NC(=O)C(=C1)CNC2=CC(=C(NC2=O)C)CC)C

InChI

InChI=1S/C17H23N3O2/c1-5-12-7-14(16(21)19-10(12)3)9-18-15-8-13(6-2)11(4)20-17(15)22/h7-8,18H,5-6,9H2,1-4H3,(H,19,21)(H,20,22)

InChIKey

RJIANGMHHUPYLI-UHFFFAOYSA-N

Compound name

5-ethyl-3-[[(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)amino]methyl]-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 301.17902 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]+	302.186296	173.5
[M+Na]+	324.168238	183.0
[M-H]-	300.171744	175.9
[M+NH4]+	319.212843	185.3
[M+K]+	340.142178	176.2
[M+H-H2O]+	284.176280	164.9
[M+HCOO]-	346.177221	192.8
[M+CH3COO]-	360.192871	206.5
[M+Na-2H]-	322.153686	175.0
[M]+	301.17847142	174.1
[M]-	301.17956858	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe