CID 454834

Chembl174899

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₃

SMILES

CC1=C(C=C(C(=O)N1)CCC2=NC3=CC=CC=C3O2)C(=O)N

InChI

InChI=1S/C16H15N3O3/c1-9-11(15(17)20)8-10(16(21)18-9)6-7-14-19-12-4-2-3-5-13(12)22-14/h2-5,8H,6-7H2,1H3,(H2,17,20)(H,18,21)

InChIKey

XWGUJOZMJJFGBS-UHFFFAOYSA-N

Compound name

5-[2-(1,3-benzoxazol-2-yl)ethyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 297.11133 Da
Monoisotopic Mass: 1.3
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]+	298.11861	168.0
[M+Na]+	320.10055	178.5
[M-H]-	296.10405	173.3
[M+NH4]+	315.14515	181.1
[M+K]+	336.07449	173.9
[M+H-H2O]+	280.10859	159.6
[M+HCOO]-	342.10953	188.9
[M+CH3COO]-	356.12518	179.8
[M+Na-2H]-	318.08600	171.9
[M]+	297.11078	170.8
[M]-	297.11188	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe