CID 237963

696-11-7

Structural Information

Molecular Formula

C₅H₈N₂O₂

SMILES

CN1CCC(=O)NC1=O

InChI

InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)

InChIKey

LPQUIFIUJKZJRT-UHFFFAOYSA-N

Compound name

1-methyl-1,3-diazinane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 128.05858 Da
Monoisotopic Mass: -1.0
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]+	129.06586	125.7
[M+Na]+	151.04780	136.5
[M+NH4]+	146.09240	132.6
[M+K]+	167.02174	131.9
[M-H]-	127.05130	124.9
[M+Na-2H]-	149.03325	129.5
[M]+	128.05803	126.6
[M]-	128.05913	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe