CID 81873

7391-66-4

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

CN1C(=O)C(C(=O)N(C1=O)C)C2=CC=CC=C2

InChI

InChI=1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3

InChIKey

UGFMJBRXTRUGJC-UHFFFAOYSA-N

Compound name

1,3-dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 554
Patents: 232.0848 Da
Monoisotopic Mass: 0.9
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]+	233.092076	149.4
[M+Na]+	255.074018	159.2
[M-H]-	231.077524	154.0
[M+NH4]+	250.118623	165.0
[M+K]+	271.047958	155.9
[M+H-H2O]+	215.082060	141.3
[M+HCOO]-	277.083001	168.6
[M+CH3COO]-	291.098651	192.1
[M+Na-2H]-	253.059466	152.1
[M]+	232.08425142	148.7
[M]-	232.08534858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe