PubChemLite - 1h-isoindol-1-one, 3,3'-(1,4-phenylenediimino)bis[4,5,6,7-tetrachloro- (C22H6Cl8N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)N2)N=C4C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)N4

InChI

InChI=1S/C22H6Cl8N4O2/c23-11-7-9(13(25)17(29)15(11)27)21(35)33-19(7)31-5-1-2-6(4-3-5)32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24/h1-4H,(H,31,33,35)(H,32,34,36)

InChIKey

QRFIXNBFUBOBTH-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-3-[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-one

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]+	638.80718	246.6
[M+Na]+	660.78912	253.5
[M-H]-	636.79262	242.0
[M+NH4]+	655.83372	249.3
[M+K]+	676.76306	251.6
[M+H-H2O]+	620.79716	238.9
[M+HCOO]-	682.79810	227.0
[M+CH3COO]-	696.81375	245.1
[M+Na-2H]-	658.77457	232.0
[M]+	637.79935	240.1
[M]-	637.80045	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.80718

246.6

[M+Na]+

660.78912

253.5

[M-H]-

636.79262

242.0

[M+NH4]+

655.83372

249.3

[M+K]+

676.76306

251.6

[M+H-H2O]+

620.79716

238.9

[M+HCOO]-

682.79810

227.0

[M+CH3COO]-

696.81375

245.1

[M+Na-2H]-

658.77457

232.0

[M]+

637.79935

240.1

[M]-

637.80045

240.1

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

1h-isoindol-1-one, 3,3'-(1,4-phenylenediimino)bis[4,5,6,7-tetrachloro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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