CID 46782104

26595-57-3

Structural Information

Molecular Formula
C18H12Cl12
SMILES
C1CC2C(CC1C3CC4(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/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2
InChIKey
RFCMCABFBMLNQF-UHFFFAOYSA-N
Compound name
1,8,9,10,11,11-hexachloro-4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)tricyclo[6.2.1.02,7]undec-9-ene
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 249.0
[M+Na]+ 670.70937 248.7
[M-H]- 646.71287 236.2
[M+NH4]+ 665.75397 253.9
[M+K]+ 686.68331 249.5
[M+H-H2O]+ 630.71741 243.1
[M+HCOO]- 692.71835 221.5
[M+CH3COO]- 706.73400 240.8
[M+Na-2H]- 668.69482 230.8
[M]+ 647.71960 228.0
[M]- 647.72070 228.0
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.