CID 37270

1,2,3,4,6,7,8-heptachlorodibenzo-p-dioxin

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

328
Patents

421.77963 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.786906 186.6
[M+Na]+ 444.768848 195.9
[M-H]- 420.772354 183.0
[M+NH4]+ 439.813453 195.3
[M+K]+ 460.742788 195.4
[M+H-H2O]+ 404.776890 183.6
[M+HCOO]- 466.777831 170.5
[M+CH3COO]- 480.793481 191.3
[M+Na-2H]- 442.754296 183.3
[M]+ 421.77908142 185.2
[M]- 421.78017858 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

literature stripe

Patent stripe

patents stripe