CID 77166782

2887498-05-5

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₂

SMILES

C1CN(C(=O)NC1=O)C2=CC=C(C=C2)N

InChI

InChI=1S/C10H11N3O2/c11-7-1-3-8(4-2-7)13-6-5-9(14)12-10(13)15/h1-4H,5-6,11H2,(H,12,14,15)

InChIKey

WKQPBPSJVFRTFL-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)-1,3-diazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 205.08513 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]+	206.09241	145.0
[M+Na]+	228.07435	152.3
[M-H]-	204.07785	147.2
[M+NH4]+	223.11895	159.9
[M+K]+	244.04829	148.1
[M+H-H2O]+	188.08239	136.9
[M+HCOO]-	250.08333	163.4
[M+CH3COO]-	264.09898	184.2
[M+Na-2H]-	226.05980	148.9
[M]+	205.08458	138.5
[M]-	205.08568	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe