CID 3549863

16313-85-2

Structural Information

Molecular Formula

C₁₄H₁₁N₃O₃

SMILES

C1=CC=C(C(=C1)C2NC3=CC=CC=C3C(=O)N2)[N+](=O)[O-]

InChI

InChI=1S/C14H11N3O3/c18-14-9-5-1-3-7-11(9)15-13(16-14)10-6-2-4-8-12(10)17(19)20/h1-8,13,15H,(H,16,18)

InChIKey

WWONPPJDLHHUIW-UHFFFAOYSA-N

Compound name

2-(2-nitrophenyl)-2,3-dihydro-1H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 269.08005 Da
Monoisotopic Mass: 2.4
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]+	270.087326	156.9
[M+Na]+	292.069268	162.9
[M-H]-	268.072774	159.0
[M+NH4]+	287.113873	168.8
[M+K]+	308.043208	152.9
[M+H-H2O]+	252.077310	152.6
[M+HCOO]-	314.078251	173.8
[M+CH3COO]-	328.093901	186.8
[M+Na-2H]-	290.054716	164.9
[M]+	269.07950142	149.8
[M]-	269.08059858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe