CID 14771744

Chembl310668

Structural Information

Molecular Formula

C₁₃H₁₁N₃

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N=C(N2)N

InChI

InChI=1S/C13H11N3/c14-13-15-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16-13/h1-8H,(H3,14,15,16)

InChIKey

FHTRGAAKDVJYQG-UHFFFAOYSA-N

Compound name

7H-benzo[d][1,3]benzodiazepin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 209.09529 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]+	210.102566	144.2
[M+Na]+	232.084508	152.8
[M-H]-	208.088014	147.2
[M+NH4]+	227.129113	160.7
[M+K]+	248.058448	151.2
[M+H-H2O]+	192.092550	137.4
[M+HCOO]-	254.093491	163.2
[M+CH3COO]-	268.109141	155.9
[M+Na-2H]-	230.069956	154.0
[M]+	209.09474142	138.9
[M]-	209.09583858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe