PubChemLite - 66046-85-3 (C22H12Cl8N2O4)

Structural Information

Molecular Formula

SMILES

C(CCCN1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl)CCN3C(=O)C4=C(C3=O)C(=C(C(=C4Cl)Cl)Cl)Cl

InChI

InChI=1S/C22H12Cl8N2O4/c23-11-7-8(12(24)16(28)15(11)27)20(34)31(19(7)33)5-3-1-2-4-6-32-21(35)9-10(22(32)36)14(26)18(30)17(29)13(9)25/h1-6H2

InChIKey

LJVGMDOGKIECGY-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-2-[6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione

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]+	648.83778	246.8
[M+Na]+	670.81972	253.8
[M-H]-	646.82322	240.5
[M+NH4]+	665.86432	249.9
[M+K]+	686.79366	252.3
[M+H-H2O]+	630.82776	240.6
[M+HCOO]-	692.82870	225.0
[M+CH3COO]-	706.84435	245.3
[M+Na-2H]-	668.80517	230.0
[M]+	647.82995	242.9
[M]-	647.83105	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.83778

246.8

[M+Na]+

670.81972

253.8

[M-H]-

646.82322

240.5

[M+NH4]+

665.86432

249.9

[M+K]+

686.79366

252.3

[M+H-H2O]+

630.82776

240.6

[M+HCOO]-

692.82870

225.0

[M+CH3COO]-

706.84435

245.3

[M+Na-2H]-

668.80517

230.0

[M]+

647.82995

242.9

[M]-

647.83105

242.9

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

66046-85-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe