CID 62101

Dinitroglycoluril

Structural Information

Molecular Formula

C₄H₄N₆O₆

SMILES

C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]

InChI

InChI=1S/C4H4N6O6/c11-3-5-1-2(8(3)10(15)16)6-4(12)7(1)9(13)14/h1-2H,(H,5,11)(H,6,12)

InChIKey

YZTLXSKKFIMAKY-UHFFFAOYSA-N

Compound name

3,6-dinitro-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 51
Patents: 232.01923 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]+	233.02651	144.9
[M+Na]+	255.00845	152.3
[M+NH4]+	250.05305	148.0
[M+K]+	270.98239	160.2
[M-H]-	231.01195	142.6
[M+Na-2H]-	252.99390	142.8
[M]+	232.01868	144.1
[M]-	232.01978	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe