CID 453972

7am-6et-pboa-5one

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

CCN1C2=C(C=CC=C2OC3=C(C1=O)C=CC=N3)N

InChI

InChI=1S/C14H13N3O2/c1-2-17-12-10(15)6-3-7-11(12)19-13-9(14(17)18)5-4-8-16-13/h3-8H,2,15H2,1H3

InChIKey

XODGFRIQTQJAFO-UHFFFAOYSA-N

Compound name

7-amino-6-ethylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 255.10077 Da
Monoisotopic Mass: 1.5
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]+	256.108046	156.2
[M+Na]+	278.089988	165.6
[M-H]-	254.093494	161.2
[M+NH4]+	273.134593	170.6
[M+K]+	294.063928	166.5
[M+H-H2O]+	238.098030	148.5
[M+HCOO]-	300.098971	174.4
[M+CH3COO]-	314.114621	168.0
[M+Na-2H]-	276.075436	163.8
[M]+	255.10022142	154.8
[M]-	255.10131858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe