CID 244867

6947-77-9

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

C1CC12C(=O)NC(=O)NC2=O

InChI

InChI=1S/C6H6N2O3/c9-3-6(1-2-6)4(10)8-5(11)7-3/h1-2H2,(H2,7,8,9,10,11)

InChIKey

PQVZDTWRGIHYCU-UHFFFAOYSA-N

Compound name

5,7-diazaspiro[2.5]octane-4,6,8-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 154.03784 Da
Monoisotopic Mass: -0.8
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]+	155.04512	138.7
[M+Na]+	177.02706	149.5
[M-H]-	153.03056	140.4
[M+NH4]+	172.07166	153.2
[M+K]+	193.00100	145.4
[M+H-H2O]+	137.03510	133.1
[M+HCOO]-	199.03604	155.3
[M+CH3COO]-	213.05169	171.9
[M+Na-2H]-	175.01251	144.4
[M]+	154.03729	136.1
[M]-	154.03839	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe