CID 453268

133626-63-8

Structural Information

Molecular Formula

C₁₅H₁₁N₃O

SMILES

CN1C2=CC=CC=C2N(C3=C(C1=O)C=CC=N3)C#C

InChI

InChI=1S/C15H11N3O/c1-3-18-13-9-5-4-8-12(13)17(2)15(19)11-7-6-10-16-14(11)18/h1,4-10H,2H3

InChIKey

HJPOBUOHMVLNAD-UHFFFAOYSA-N

Compound name

11-ethynyl-6-methylpyrido[3,2-c][1,5]benzodiazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.09021 Da
Monoisotopic Mass: 2.3
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]+	250.09749	154.5
[M+Na]+	272.07943	166.2
[M-H]-	248.08293	155.1
[M+NH4]+	267.12403	167.2
[M+K]+	288.05337	161.8
[M+H-H2O]+	232.08747	140.3
[M+HCOO]-	294.08841	166.0
[M+CH3COO]-	308.10406	164.0
[M+Na-2H]-	270.06488	159.9
[M]+	249.08966	147.4
[M]-	249.09076	147.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.