CID 101952242

Schembl32668876

Structural Information

Molecular Formula
C18H12Cl12
SMILES
C1CC2C(CC3C(C1)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H12Cl12/c19-9-11(21)15(25)7-4-8-6(3-1-2-5(7)13(9,23)17(15,27)28)14(24)10(20)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2
InChIKey
JIGSAVFJHYVUSZ-UHFFFAOYSA-N
Compound name
1,5,6,7,8,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.15,8.02,13.04,9]octadeca-6,15-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

647.72015 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.727426 220.8
[M+Na]+ 670.709368 221.0
[M-H]- 646.712874 214.7
[M+NH4]+ 665.753973 222.5
[M+K]+ 686.683308 220.7
[M+H-H2O]+ 630.717410 216.6
[M+HCOO]- 692.718351 207.5
[M+CH3COO]- 706.734001 214.7
[M+Na-2H]- 668.694816 208.1
[M]+ 647.71960142 210.7
[M]- 647.72069858 210.7
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.