CID 121492700

Aldrin-transdiol

Structural Information

Molecular Formula
C12H10Cl6O2
SMILES
C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@@H]([C@H]2O)O)[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H10Cl6O2/c13-8-9(14)11(16)5-3-1-2(6(19)7(3)20)4(5)10(8,15)12(11,17)18/h2-7,19-20H,1H2/t2-,3+,4+,5-,6-,7-,10+,11-/m0/s1
InChIKey
NWRDBJRTQVHAKR-FLSPZHGBSA-N
Compound name
(1S,2S,3R,4S,5S,6S,7R,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

395.8812 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.88848 171.2
[M+Na]+ 418.87042 179.5
[M+NH4]+ 413.91502 181.3
[M+K]+ 434.84436 174.2
[M-H]- 394.87392 168.7
[M+Na-2H]- 416.85587 171.3
[M]+ 395.88065 173.0
[M]- 395.88175 173.0
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