CID 139594266

Ns00001410

Structural Information

Molecular Formula
C18H12Cl12O
SMILES
C1CC2C(CC3C(C1)C4(C5(C(C3(C4(Cl)Cl)Cl)(O5)Cl)Cl)Cl)C6(C(=C(C2(C6(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H12Cl12O/c19-9-10(20)12(22)7-4-8-6(3-1-2-5(7)11(9,21)15(12,25)26)13(23)16(27,28)14(8,24)18(30)17(13,29)31-18/h5-8H,1-4H2
InChIKey
AYCQMFKICBOZAS-UHFFFAOYSA-N
Compound name
1,5,6,7,8,14,15,17,18,18,19,19-dodecachloro-16-oxahexacyclo[12.3.1.15,8.02,13.04,9.015,17]nonadec-6-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.715 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.722276 212.1
[M+Na]+ 686.704218 211.9
[M-H]- 662.707724 206.5
[M+NH4]+ 681.748823 213.1
[M+K]+ 702.678158 212.5
[M+H-H2O]+ 646.712260 208.5
[M+HCOO]- 708.713201 198.8
[M+CH3COO]- 722.728851 206.3
[M+Na-2H]- 684.689666 200.8
[M]+ 663.71445142 203.4
[M]- 663.71554858 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.