CID 101952242

Ns00003182

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

0
Patents

647.72015 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.72743 220.8
[M+Na]+ 670.70937 221.0
[M-H]- 646.71287 214.7
[M+NH4]+ 665.75397 222.5
[M+K]+ 686.68331 220.7
[M+H-H2O]+ 630.71741 216.6
[M+HCOO]- 692.71835 207.5
[M+CH3COO]- 706.73400 214.7
[M+Na-2H]- 668.69482 208.1
[M]+ 647.71960 210.7
[M]- 647.72070 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.