CID 212470

5,8-quinazolinedione

Structural Information

Molecular Formula

C₈H₄N₂O₂

SMILES

C1=CC(=O)C2=NC=NC=C2C1=O

InChI

InChI=1S/C8H4N2O2/c11-6-1-2-7(12)8-5(6)3-9-4-10-8/h1-4H

InChIKey

CHJGEZRKXRTIQA-UHFFFAOYSA-N

Compound name

quinazoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 33
Patents: 160.02728 Da
Monoisotopic Mass: 0.1
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]+	161.03456	127.9
[M+Na]+	183.01650	138.7
[M-H]-	159.02000	130.3
[M+NH4]+	178.06110	147.3
[M+K]+	198.99044	135.9
[M+H-H2O]+	143.02454	120.8
[M+HCOO]-	205.02548	149.5
[M+CH3COO]-	219.04113	176.1
[M+Na-2H]-	181.00195	137.7
[M]+	160.02673	128.1
[M]-	160.02783	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe