CID 969491

Dieldrin

Structural Information

Molecular Formula
C12H8Cl6O
SMILES
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-
InChIKey
DFBKLUNHFCTMDC-PICURKEMSA-N
Compound name
(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2490
References

23150
Patents

377.87064 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.877916 189.5
[M+Na]+ 400.859858 200.7
[M-H]- 376.863364 187.1
[M+NH4]+ 395.904463 208.3
[M+K]+ 416.833798 194.3
[M+H-H2O]+ 360.867900 188.9
[M+HCOO]- 422.868841 175.7
[M+CH3COO]- 436.884491 195.0
[M+Na-2H]- 398.845306 184.1
[M]+ 377.87009142 190.3
[M]- 377.87118858 190.3
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