PubChemLite - Einecs 248-604-5 (C28H10Cl8N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)NC(=O)C3=CC(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)C4=C(C2=O)C(=CC=C4)NC(=O)C5=CC(=C(C(=C5Cl)Cl)Cl)Cl

InChI

InChI=1S/C28H10Cl8N2O4/c29-13-7-11(19(31)23(35)21(13)33)27(41)37-15-5-1-3-9-17(15)26(40)10-4-2-6-16(18(10)25(9)39)38-28(42)12-8-14(30)22(34)24(36)20(12)32/h1-8H,(H,37,41)(H,38,42)

InChIKey

BALJRXVQKKKPAL-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrachloro-N-[9,10-dioxo-5-[(2,3,4,5-tetrachlorobenzoyl)amino]anthracen-1-yl]benzamide

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]+	718.82218	237.1
[M+Na]+	740.80412	243.3
[M-H]-	716.80762	234.7
[M+NH4]+	735.84872	237.8
[M+K]+	756.77806	244.2
[M+H-H2O]+	700.81216	232.0
[M+HCOO]-	762.81310	219.2
[M+CH3COO]-	776.82875	236.5
[M+Na-2H]-	738.78957	226.9
[M]+	717.81435	236.0
[M]-	717.81545	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.82218

237.1

[M+Na]+

740.80412

243.3

[M-H]-

716.80762

234.7

[M+NH4]+

735.84872

237.8

[M+K]+

756.77806

244.2

[M+H-H2O]+

700.81216

232.0

[M+HCOO]-

762.81310

219.2

[M+CH3COO]-

776.82875

236.5

[M+Na-2H]-

738.78957

226.9

[M]+

717.81435

236.0

[M]-

717.81545

236.0

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

Einecs 248-604-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe