CID 44158

1-amino-2,3,7,8-tetrachlorodibenzo-p-dioxin

Structural Information

Molecular Formula

C₁₂H₅Cl₄NO₂

SMILES

C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)N

InChI

InChI=1S/C12H5Cl4NO2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H,17H2

InChIKey

QPIFFXJYQGYVPN-UHFFFAOYSA-N

Compound name

2,3,7,8-tetrachlorodibenzo-p-dioxin-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 334.90744 Da
Monoisotopic Mass: 5.3
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]+	335.91472	168.3
[M+Na]+	357.89666	180.9
[M-H]-	333.90016	171.7
[M+NH4]+	352.94126	183.0
[M+K]+	373.87060	176.8
[M+H-H2O]+	317.90470	165.0
[M+HCOO]-	379.90564	168.2
[M+CH3COO]-	393.92129	179.0
[M+Na-2H]-	355.88211	172.3
[M]+	334.90689	173.1
[M]-	334.90799	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe