CID 8274

Phenallymal

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₃

SMILES

C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)

InChIKey

WOIGZSBYKGQJGL-UHFFFAOYSA-N

Compound name

5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 888
Patents: 244.0848 Da
Monoisotopic Mass: 1.7
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]+	245.092076	154.4
[M+Na]+	267.074018	162.3
[M-H]-	243.077524	155.7
[M+NH4]+	262.118623	169.5
[M+K]+	283.047958	156.8
[M+H-H2O]+	227.082060	147.0
[M+HCOO]-	289.083001	170.5
[M+CH3COO]-	303.098651	186.5
[M+Na-2H]-	265.059466	158.2
[M]+	244.08425142	149.2
[M]-	244.08534858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe