CID 44157

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

Structural Information

Molecular Formula
C12H3Cl4NO4
SMILES
C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H3Cl4NO4/c13-4-1-7-8(2-5(4)14)21-12-9(20-7)3-6(15)10(16)11(12)17(18)19/h1-3H
InChIKey
IXSTUEXABKYCLK-UHFFFAOYSA-N
Compound name
2,3,7,8-tetrachloro-1-nitrodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

364.88162 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.88890 174.3
[M+Na]+ 387.87084 184.2
[M-H]- 363.87434 177.2
[M+NH4]+ 382.91544 186.7
[M+K]+ 403.84478 178.2
[M+H-H2O]+ 347.87888 175.2
[M+HCOO]- 409.87982 174.4
[M+CH3COO]- 423.89547 207.8
[M+Na-2H]- 385.85629 179.6
[M]+ 364.88107 179.6
[M]- 364.88217 179.6
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.