CID 135511101

Chembl433686

Structural Information

Molecular Formula

C₁₆H₁₂N₂O₄

SMILES

COC1=CC=CC(=C1)C2=NC3=CC4=C(C=C3C(=O)N2)OCO4

InChI

InChI=1S/C16H12N2O4/c1-20-10-4-2-3-9(5-10)15-17-12-7-14-13(21-8-22-14)6-11(12)16(19)18-15/h2-7H,8H2,1H3,(H,17,18,19)

InChIKey

YZSBVZKMWIYWIC-UHFFFAOYSA-N

Compound name

6-(3-methoxyphenyl)-7H-[1,3]dioxolo[4,5-g]quinazolin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 296.0797 Da
Monoisotopic Mass: 2.1
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]+	297.08698	164.3
[M+Na]+	319.06892	175.1
[M-H]-	295.07242	171.0
[M+NH4]+	314.11352	177.3
[M+K]+	335.04286	172.2
[M+H-H2O]+	279.07696	155.8
[M+HCOO]-	341.07790	181.6
[M+CH3COO]-	355.09355	176.4
[M+Na-2H]-	317.05437	170.9
[M]+	296.07915	167.8
[M]-	296.08025	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe