CID 478726

Chembl290923

Structural Information

Molecular Formula

C₁₅H₁₃N₃O₃

SMILES

CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NO3)C(=O)N

InChI

InChI=1S/C15H13N3O3/c1-2-18-8-11(15(16)20)14(19)10-4-3-9(7-12(10)18)13-5-6-17-21-13/h3-8H,2H2,1H3,(H2,16,20)

InChIKey

YXIKGZSIHBCARL-UHFFFAOYSA-N

Compound name

1-ethyl-7-(1,2-oxazol-5-yl)-4-oxoquinoline-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 283.0957 Da
Monoisotopic Mass: -0.5
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]+	284.10298	163.1
[M+Na]+	306.08492	174.5
[M-H]-	282.08842	169.9
[M+NH4]+	301.12952	177.5
[M+K]+	322.05886	170.9
[M+H-H2O]+	266.09296	154.6
[M+HCOO]-	328.09390	185.9
[M+CH3COO]-	342.10955	176.0
[M+Na-2H]-	304.07037	167.9
[M]+	283.09515	167.3
[M]-	283.09625	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe