CID 453939

2am-9me-10pr-dboa-11one

Structural Information

Molecular Formula

C₁₇H₁₈N₂O₂

SMILES

CCCN1C2=C(C=CC=C2OC3=C(C1=O)C=C(C=C3)N)C

InChI

InChI=1S/C17H18N2O2/c1-3-9-19-16-11(2)5-4-6-15(16)21-14-8-7-12(18)10-13(14)17(19)20/h4-8,10H,3,9,18H2,1-2H3

InChIKey

NIIDNAOMTQCSGR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 282.13684 Da
Monoisotopic Mass: 3.1
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]+	283.144116	164.9
[M+Na]+	305.126058	173.6
[M-H]-	281.129564	171.1
[M+NH4]+	300.170663	179.8
[M+K]+	321.099998	174.4
[M+H-H2O]+	265.134100	158.3
[M+HCOO]-	327.135041	183.3
[M+CH3COO]-	341.150691	176.5
[M+Na-2H]-	303.111506	170.3
[M]+	282.13629142	164.3
[M]-	282.13738858	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.