CID 454825

Chembl175089

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₂

SMILES

CCC1=C(NC(=O)C(=C1)CNC2=NC3=CC=CC=C3O2)C

InChI

InChI=1S/C16H17N3O2/c1-3-11-8-12(15(20)18-10(11)2)9-17-16-19-13-6-4-5-7-14(13)21-16/h4-8H,3,9H2,1-2H3,(H,17,19)(H,18,20)

InChIKey

JOJRZHBMXFTUHG-UHFFFAOYSA-N

Compound name

3-[(1,3-benzoxazol-2-ylamino)methyl]-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 283.13208 Da
Monoisotopic Mass: 2.6
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]+	284.13936	165.1
[M+Na]+	306.12130	175.9
[M-H]-	282.12480	170.7
[M+NH4]+	301.16590	179.4
[M+K]+	322.09524	170.9
[M+H-H2O]+	266.12934	156.6
[M+HCOO]-	328.13028	187.3
[M+CH3COO]-	342.14593	177.4
[M+Na-2H]-	304.10675	171.0
[M]+	283.13153	168.7
[M]-	283.13263	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe