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 (C20H4Cl16)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	804.540236	246.0
[M+Na]+	826.522178	242.2
[M-H]-	802.525684	232.3
[M+NH4]+	821.566783	244.0
[M+K]+	842.496118	247.1
[M+H-H2O]+	786.530220	239.7
[M+HCOO]-	848.531161	222.9
[M+CH3COO]-	862.546811	235.0
[M+Na-2H]-	824.507626	227.3
[M]+	803.53241142	224.8
[M]-	803.53350858	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

804.540236

246.0

[M+Na]+

826.522178

242.2

[M-H]-

802.525684

232.3

[M+NH4]+

821.566783

244.0

[M+K]+

842.496118

247.1

[M+H-H2O]+

786.530220

239.7

[M+HCOO]-

848.531161

222.9

[M+CH3COO]-

862.546811

235.0

[M+Na-2H]-

824.507626

227.3

[M]+

803.53241142

224.8

[M]-

803.53350858

224.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe