CID 3506760

1,2,3,4,5,6,7,8,9,10,11,12,13,13,14,14-hexadecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene

Structural Information

Molecular Formula
C20H4Cl16
SMILES
C12C3C(C4=C(C1C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl)C(=C(C(=C4Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H
InChIKey
TYLICGTWUJQTQZ-UHFFFAOYSA-N
Compound name
1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

803.53296 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.54024 246.0
[M+Na]+ 826.52218 242.2
[M-H]- 802.52568 232.3
[M+NH4]+ 821.56678 244.0
[M+K]+ 842.49612 247.1
[M+H-H2O]+ 786.53022 239.7
[M+HCOO]- 848.53116 222.9
[M+CH3COO]- 862.54681 235.0
[M+Na-2H]- 824.50763 227.3
[M]+ 803.53241 224.8
[M]- 803.53351 224.8
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.