CID 3066244

Brn 1120716

Structural Information

Molecular Formula

C₁₃H₈FNO₂

SMILES

C1=CC=C2C(=C1)NC(=O)C3=C(O2)C=C(C=C3)F

InChI

InChI=1S/C13H8FNO2/c14-8-5-6-9-12(7-8)17-11-4-2-1-3-10(11)15-13(9)16/h1-7H,(H,15,16)

InChIKey

MYZOFOAXNCQMSP-UHFFFAOYSA-N

Compound name

9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.05391 Da
Monoisotopic Mass: 2.5
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]+	230.06119	142.2
[M+Na]+	252.04313	151.4
[M-H]-	228.04663	146.3
[M+NH4]+	247.08773	158.5
[M+K]+	268.01707	151.6
[M+H-H2O]+	212.05117	136.1
[M+HCOO]-	274.05211	159.4
[M+CH3COO]-	288.06776	154.6
[M+Na-2H]-	250.02858	151.0
[M]+	229.05336	138.5
[M]-	229.05446	138.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.