CID 63127

16064-13-4

Structural Information

Molecular Formula

C₉H₇N₃O₃

SMILES

CN1C=NC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C9H7N3O3/c1-11-5-10-8-3-2-6(12(14)15)4-7(8)9(11)13/h2-5H,1H3

InChIKey

VKKHWBJUIXIVFV-UHFFFAOYSA-N

Compound name

3-methyl-6-nitroquinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 12
Patents: 205.04874 Da
Monoisotopic Mass: 0.5
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]+	206.05602	137.8
[M+Na]+	228.03796	153.5
[M+NH4]+	223.08256	145.6
[M+K]+	244.01190	150.0
[M-H]-	204.04146	140.6
[M+Na-2H]-	226.02341	144.8
[M]+	205.04819	140.7
[M]-	205.04929	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe