CID 453974

3am-6,9dime-pboa-5one

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

CC1=CC2=C(C=C1)N(C(=O)C3=C(O2)N=CC(=C3)N)C

InChI

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

InChIKey

MUKSMBAVCDPKRC-UHFFFAOYSA-N

Compound name

3-amino-6,9-dimethylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
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	156.9
[M+Na]+	278.089988	167.1
[M-H]-	254.093494	162.3
[M+NH4]+	273.134593	171.6
[M+K]+	294.063928	168.2
[M+H-H2O]+	238.098030	149.4
[M+HCOO]-	300.098971	175.1
[M+CH3COO]-	314.114621	169.0
[M+Na-2H]-	276.075436	163.8
[M]+	255.10022142	155.9
[M]-	255.10131858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe