5696-92-4 (C20H8Cl12)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C3C(C4C(C2=C1)C5(C(=C(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6(C(=C(C3(C6(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H8Cl12/c21-11-13(23)17(27)9-7(15(11,25)19(17,29)30)5-3-1-2-4-6(5)8-10(9)18(28)14(24)12(22)16(8,26)20(18,31)32/h1-4,7-10H

InChIKey

ULBZLTIPWBXWCY-UHFFFAOYSA-N

Compound name

1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-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]+	668.696116	248.1
[M+Na]+	690.678058	249.5
[M-H]-	666.681564	235.3
[M+NH4]+	685.722663	253.7
[M+K]+	706.651998	250.3
[M+H-H2O]+	650.686100	241.9
[M+HCOO]-	712.687041	221.4
[M+CH3COO]-	726.702691	240.5
[M+Na-2H]-	688.663506	231.0
[M]+	667.68829142	229.7
[M]-	667.68938858	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.696116

248.1

[M+Na]+

690.678058

249.5

[M-H]-

666.681564

235.3

[M+NH4]+

685.722663

253.7

[M+K]+

706.651998

250.3

[M+H-H2O]+

650.686100

241.9

[M+HCOO]-

712.687041

221.4

[M+CH3COO]-

726.702691

240.5

[M+Na-2H]-

688.663506

231.0

[M]+

667.68829142

229.7

[M]-

667.68938858

229.7

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

5696-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe