CID 453925

23474-62-6

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

CN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)N

InChI

InChI=1S/C14H12N2O2/c1-16-11-4-2-3-5-13(11)18-12-7-6-9(15)8-10(12)14(16)17/h2-8H,15H2,1H3

InChIKey

SOZVMXIKFABVBR-UHFFFAOYSA-N

Compound name

8-amino-5-methylbenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 240.08987 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]+	241.09715	150.8
[M+Na]+	263.07909	159.9
[M-H]-	239.08259	157.2
[M+NH4]+	258.12369	167.0
[M+K]+	279.05303	161.2
[M+H-H2O]+	223.08713	144.6
[M+HCOO]-	285.08807	170.3
[M+CH3COO]-	299.10372	163.3
[M+Na-2H]-	261.06454	158.5
[M]+	240.08932	148.9
[M]-	240.09042	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe