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

11
Patents

334.90744 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.