CID 8490

Cyclonite

Structural Information

Molecular Formula

C₃H₆N₆O₆

SMILES

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

InChI

InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2

InChIKey

XTFIVUDBNACUBN-UHFFFAOYSA-N

Compound name

1,3,5-trinitro-1,3,5-triazinane

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 681
References: 19766
Patents: 222.03488 Da
Monoisotopic Mass: 1.6
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]+	223.042156	143.6
[M+Na]+	245.024098	147.6
[M-H]-	221.027604	143.7
[M+NH4]+	240.068703	179.6
[M+K]+	260.998038	135.9
[M+H-H2O]+	205.032140	148.4
[M+HCOO]-	267.033081	195.5
[M+CH3COO]-	281.048731	173.9
[M+Na-2H]-	243.009546	155.4
[M]+	222.03433142	134.6
[M]-	222.03542858	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe