CID 312231

3237-50-1

Structural Information

Molecular Formula

C₄H₄N₂O₅

SMILES

C1(=O)C(C(=O)NC(=O)N1)(O)O

InChI

InChI=1S/C4H4N2O5/c7-1-4(10,11)2(8)6-3(9)5-1/h10-11H,(H2,5,6,7,8,9)

InChIKey

ZIIHZVKHFWOENY-UHFFFAOYSA-N

Compound name

5,5-dihydroxy-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 153
Patents: 160.01202 Da
Monoisotopic Mass: -2.5
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]+	161.01930	128.8
[M+Na]+	183.00124	137.8
[M-H]-	159.00474	124.9
[M+NH4]+	178.04584	146.1
[M+K]+	198.97518	135.1
[M+H-H2O]+	143.00928	124.3
[M+HCOO]-	205.01022	143.5
[M+CH3COO]-	219.02587	164.2
[M+Na-2H]-	180.98669	133.9
[M]+	160.01147	122.9
[M]-	160.01257	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe