CID 453964

9f-6me-pboa-5one

Structural Information

Molecular Formula

C₁₃H₉FN₂O₂

SMILES

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

InChI

InChI=1S/C13H9FN2O2/c1-16-10-5-4-8(14)7-11(10)18-12-9(13(16)17)3-2-6-15-12/h2-7H,1H3

InChIKey

MOHYLQTWQIHBTI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 244.0648 Da
Monoisotopic Mass: 1.9
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]+	245.07208	147.3
[M+Na]+	267.05402	157.9
[M-H]-	243.05752	151.6
[M+NH4]+	262.09862	162.6
[M+K]+	283.02796	158.6
[M+H-H2O]+	227.06206	139.4
[M+HCOO]-	289.06300	164.5
[M+CH3COO]-	303.07865	159.8
[M+Na-2H]-	265.03947	155.6
[M]+	244.06425	146.1
[M]-	244.06535	146.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.