CID 228947

1,2,3,4,9,9-hexachloro-1,4,4a,8a-tetrahydro-1,4-methanonaphthalene-5,8-dione

Structural Information

Molecular Formula
C11H4Cl6O2
SMILES
C1=CC(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C11H4Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2,5-6H
InChIKey
NLQWHIOPRSWUAS-UHFFFAOYSA-N
Compound name
1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

377.83426 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.84154 179.2
[M+Na]+ 400.82348 191.1
[M-H]- 376.82698 176.9
[M+NH4]+ 395.86808 200.3
[M+K]+ 416.79742 184.5
[M+H-H2O]+ 360.83152 179.2
[M+HCOO]- 422.83246 169.4
[M+CH3COO]- 436.84811 186.6
[M+Na-2H]- 398.80893 176.9
[M]+ 377.83371 177.4
[M]- 377.83481 177.4
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