CID 12779277

1128-13-8

Structural Information

Molecular Formula

C₆H₈N₄O₂

SMILES

C1(=C(C(=O)C(=C(C1=O)N)N)N)N

InChI

InChI=1S/C6H8N4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h7-10H2

InChIKey

DNHCPEFCQYRQQN-UHFFFAOYSA-N

Compound name

2,3,5,6-tetraaminocyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 182
Patents: 168.06473 Da
Monoisotopic Mass: -1.9
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]+	169.072006	132.6
[M+Na]+	191.053948	142.0
[M-H]-	167.057454	135.9
[M+NH4]+	186.098553	151.6
[M+K]+	207.027888	139.5
[M+H-H2O]+	151.061990	126.6
[M+HCOO]-	213.062931	158.7
[M+CH3COO]-	227.078581	189.6
[M+Na-2H]-	189.039396	134.5
[M]+	168.06418142	126.3
[M]-	168.06527858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe