CID 482185

Chembl15591

Structural Information

Molecular Formula

C₁₂H₁₀N₄O₂

SMILES

C1=CC2=C(C=C1N)NC(=O)C3=C(O2)N=CC(=C3)N

InChI

InChI=1S/C12H10N4O2/c13-6-1-2-10-9(4-6)16-11(17)8-3-7(14)5-15-12(8)18-10/h1-5H,13-14H2,(H,16,17)

InChIKey

XMUOJOLWFHCHLS-UHFFFAOYSA-N

Compound name

3,8-diamino-6H-pyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 242.08037 Da
Monoisotopic Mass: 0.3
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]+	243.087646	152.9
[M+Na]+	265.069588	162.0
[M-H]-	241.073094	156.6
[M+NH4]+	260.114193	166.6
[M+K]+	281.043528	162.7
[M+H-H2O]+	225.077630	145.2
[M+HCOO]-	287.078571	170.8
[M+CH3COO]-	301.094221	164.1
[M+Na-2H]-	263.055036	160.7
[M]+	242.07982142	147.8
[M]-	242.08091858	147.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.