CID 455477

3,4-dihydroquinazolinon 4j

Structural Information

Molecular Formula

C₂₀H₁₄ClN₃O

SMILES

C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=CC=CC=C4C#N

InChI

InChI=1S/C20H14ClN3O/c21-16-7-8-18-17(11-16)20(15-5-6-15,24-19(25)23-18)10-9-13-3-1-2-4-14(13)12-22/h1-4,7-8,11,15H,5-6H2,(H2,23,24,25)

InChIKey

FMYUTKMVQXUAHS-UHFFFAOYSA-N

Compound name

2-[2-(6-chloro-4-cyclopropyl-2-oxo-1,3-dihydroquinazolin-4-yl)ethynyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 347.08255 Da
Monoisotopic Mass: 3.5
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]+	348.089826	179.4
[M+Na]+	370.071768	198.8
[M-H]-	346.075274	184.3
[M+NH4]+	365.116373	187.4
[M+K]+	386.045708	182.1
[M+H-H2O]+	330.079810	168.1
[M+HCOO]-	392.080751	184.6
[M+CH3COO]-	406.096401	186.4
[M+Na-2H]-	368.057216	182.0
[M]+	347.08200142	173.4
[M]-	347.08309858	173.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.