CID 453921

10oh-dboa-11one

Structural Information

Molecular Formula

C₁₃H₉NO₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C3=CC=CC=C3O2)O

InChI

InChI=1S/C13H9NO3/c15-13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)14(13)16/h1-8,16H

InChIKey

IYEXXADTHNOPNN-UHFFFAOYSA-N

Compound name

5-hydroxybenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 227.05824 Da
Monoisotopic Mass: 2.1
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]+	228.06552	143.8
[M+Na]+	250.04746	152.7
[M-H]-	226.05096	149.2
[M+NH4]+	245.09206	160.1
[M+K]+	266.02140	154.0
[M+H-H2O]+	210.05550	138.3
[M+HCOO]-	272.05644	162.0
[M+CH3COO]-	286.07209	156.5
[M+Na-2H]-	248.03291	153.0
[M]+	227.05769	142.4
[M]-	227.05879	142.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.