CID 13785700

Oxychlordan

Structural Information

Molecular Formula
C10H4Cl8O
SMILES
[C@H]12[C@H]([C@@H]([C@]3([C@@H]1O3)Cl)Cl)[C@@]4(C(=C([C@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1-,2+,3+,6-,7+,8-,9+/m1/s1
InChIKey
VWGNQYSIWFHEQU-KGEUUOKHSA-N
Compound name
(1R,2S,3R,5S,6S,7R,8S)-1,5,6,8,9,10,11,11-octachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

228
References

121
Patents

419.77704 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.78432 191.6
[M+Na]+ 442.76626 198.7
[M-H]- 418.76976 184.8
[M+NH4]+ 437.81086 204.0
[M+K]+ 458.74020 196.5
[M+H-H2O]+ 402.77430 190.4
[M+HCOO]- 464.77524 171.4
[M+CH3COO]- 478.79089 193.2
[M+Na-2H]- 440.75171 184.7
[M]+ 419.77649 184.9
[M]- 419.77759 184.9
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