CID 17596

Octogen

Structural Information

Molecular Formula

C₄H₈N₈O₈

SMILES

C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2

InChIKey

UZGLIIJVICEWHF-UHFFFAOYSA-N

Compound name

1,3,5,7-tetranitro-1,3,5,7-tetrazocane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 233
References: 7923
Patents: 296.0465 Da
Monoisotopic Mass: 2.1
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]+	297.05378	288.3
[M+Na]+	319.03572	292.8
[M-H]-	295.03922	291.1
[M+NH4]+	314.08032	292.4
[M+K]+	335.00966	289.7
[M+H-H2O]+	279.04376	278.9
[M+HCOO]-	341.04470	296.4
[M+CH3COO]-	355.06035	223.5
[M+Na-2H]-	317.02117	287.8
[M]+	296.04595	284.0
[M]-	296.04705	284.0

Literature stripe

literature stripe

Patent stripe

patents stripe