CID 453962

9me-pboa-5one

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂

SMILES

CC1=CC2=C(C=C1)NC(=O)C3=C(O2)N=CC=C3

InChI

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

InChIKey

LIBUCSSGWQGTRG-UHFFFAOYSA-N

Compound name

9-methyl-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 226.07423 Da
Monoisotopic Mass: 2.0
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	146.2
[M+Na]+	249.06345	155.4
[M-H]-	225.06695	150.1
[M+NH4]+	244.10805	161.3
[M+K]+	265.03739	155.7
[M+H-H2O]+	209.07149	139.3
[M+HCOO]-	271.07243	163.0
[M+CH3COO]-	285.08808	158.2
[M+Na-2H]-	247.04890	155.2
[M]+	226.07368	143.8
[M]-	226.07478	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe