CID 453951

5me-pboa-6one

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂

SMILES

CN1C2=C(N=CC=C2)OC3=CC=CC=C3C1=O

InChI

InChI=1S/C13H10N2O2/c1-15-10-6-4-8-14-12(10)17-11-7-3-2-5-9(11)13(15)16/h2-8H,1H3

InChIKey

GIALMQGEJXNQRM-UHFFFAOYSA-N

Compound name

5-methylpyrido[2,3-b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 226.07423 Da
Monoisotopic Mass: 1.8
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]+	227.08151	145.4
[M+Na]+	249.06345	155.1
[M-H]-	225.06695	150.7
[M+NH4]+	244.10805	161.2
[M+K]+	265.03739	156.1
[M+H-H2O]+	209.07149	138.3
[M+HCOO]-	271.07243	163.6
[M+CH3COO]-	285.08808	158.1
[M+Na-2H]-	247.04890	154.9
[M]+	226.07368	144.8
[M]-	226.07478	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe