CID 453966

9am-6me-pboa-5one

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₂

SMILES

CN1C2=C(C=C(C=C2)N)OC3=C(C1=O)C=CC=N3

InChI

InChI=1S/C13H11N3O2/c1-16-10-5-4-8(14)7-11(10)18-12-9(13(16)17)3-2-6-15-12/h2-7H,14H2,1H3

InChIKey

GCBCXZAOJBFLKI-UHFFFAOYSA-N

Compound name

9-amino-6-methylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 241.08513 Da
Monoisotopic Mass: 1.1
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]+	242.092406	151.7
[M+Na]+	264.074348	161.5
[M-H]-	240.077854	156.9
[M+NH4]+	259.118953	166.6
[M+K]+	280.048288	162.6
[M+H-H2O]+	224.082390	144.2
[M+HCOO]-	286.083331	170.3
[M+CH3COO]-	300.098981	163.9
[M+Na-2H]-	262.059796	159.9
[M]+	241.08458142	150.0
[M]-	241.08567858	150.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.