CID 37270

35822-46-9

Structural Information

Molecular Formula
C12HCl7O2
SMILES
C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
InChI
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H
InChIKey
WCLNVRQZUKYVAI-UHFFFAOYSA-N
Compound name
1,2,3,4,6,7,8-heptachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

62
References

326
Patents

421.77963 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.78691 186.6
[M+Na]+ 444.76885 195.9
[M-H]- 420.77235 183.0
[M+NH4]+ 439.81345 195.3
[M+K]+ 460.74279 195.4
[M+H-H2O]+ 404.77689 183.6
[M+HCOO]- 466.77783 170.5
[M+CH3COO]- 480.79348 191.3
[M+Na-2H]- 442.75430 183.3
[M]+ 421.77908 185.2
[M]- 421.78018 185.2
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.