PubChemLite - 30125-47-4 (C26H6Cl8N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)N3C(=O)C4=C(C3=O)C(=C(C(=C4Cl)Cl)Cl)Cl)N=C(C=C2)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl

InChI

InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

InChIKey

ZEHOVWPIGREOPO-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]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]+	690.79085	249.5
[M+Na]+	712.77279	258.2
[M-H]-	688.77629	246.4
[M+NH4]+	707.81739	252.0
[M+K]+	728.74673	258.0
[M+H-H2O]+	672.78083	241.6
[M+HCOO]-	734.78177	227.9
[M+CH3COO]-	748.79742	248.5
[M+Na-2H]-	710.75824	233.8
[M]+	689.78302	247.2
[M]-	689.78412	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.79085

249.5

[M+Na]+

712.77279

258.2

[M-H]-

688.77629

246.4

[M+NH4]+

707.81739

252.0

[M+K]+

728.74673

258.0

[M+H-H2O]+

672.78083

241.6

[M+HCOO]-

734.78177

227.9

[M+CH3COO]-

748.79742

248.5

[M+Na-2H]-

710.75824

233.8

[M]+

689.78302

247.2

[M]-

689.78412

247.2

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

30125-47-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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