CID 453292

132686-92-1

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₂

SMILES

CC1=CC2=C(C=C1C)N(C3=C(C=CC=N3)C(=O)N2C)C(=O)C

InChI

InChI=1S/C17H17N3O2/c1-10-8-14-15(9-11(10)2)20(12(3)21)16-13(6-5-7-18-16)17(22)19(14)4/h5-9H,1-4H3

InChIKey

JHECFKBIUJRHFY-UHFFFAOYSA-N

Compound name

11-acetyl-6,8,9-trimethylpyrido[3,2-c][1,5]benzodiazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 295.13208 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]+	296.139356	167.8
[M+Na]+	318.121298	178.4
[M-H]-	294.124804	171.7
[M+NH4]+	313.165903	181.6
[M+K]+	334.095238	177.9
[M+H-H2O]+	278.129340	159.5
[M+HCOO]-	340.130281	183.4
[M+CH3COO]-	354.145931	178.9
[M+Na-2H]-	316.106746	171.5
[M]+	295.13153142	168.2
[M]-	295.13262858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe