CID 6235

Triaziquone

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4

InChI

InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2

InChIKey

PXSOHRWMIRDKMP-UHFFFAOYSA-N

Compound name

2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 513
References: 52899
Patents: 231.10077 Da
Monoisotopic Mass: -0.1
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]+	232.10805	194.6
[M+Na]+	254.08999	199.7
[M-H]-	230.09349	200.6
[M+NH4]+	249.13459	192.4
[M+K]+	270.06393	196.7
[M+H-H2O]+	214.09803	187.6
[M+HCOO]-	276.09897	206.8
[M+CH3COO]-	290.11462	198.3
[M+Na-2H]-	252.07544	190.2
[M]+	231.10022	196.8
[M]-	231.10132	196.8

Literature stripe

literature stripe

Patent stripe

patents stripe