PubChemLite - 1227962-62-0 (C22H12Cl4N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O

InChI

InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H

InChIKey

QYPJBTMRYKRTFG-UHFFFAOYSA-N

Compound name

[4,5-dichloro-1-[4,5-dichloro-2-(2-hydroxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]-(2-hydroxyphenyl)methanone

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]+	508.96238	206.2
[M+Na]+	530.94432	217.2
[M-H]-	506.94782	211.6
[M+NH4]+	525.98892	213.5
[M+K]+	546.91826	209.4
[M+H-H2O]+	490.95236	199.0
[M+HCOO]-	552.95330	204.9
[M+CH3COO]-	566.96895	213.4
[M+Na-2H]-	528.92977	198.6
[M]+	507.95455	211.4
[M]-	507.95565	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.96238

206.2

[M+Na]+

530.94432

217.2

[M-H]-

506.94782

211.6

[M+NH4]+

525.98892

213.5

[M+K]+

546.91826

209.4

[M+H-H2O]+

490.95236

199.0

[M+HCOO]-

552.95330

204.9

[M+CH3COO]-

566.96895

213.4

[M+Na-2H]-

528.92977

198.6

[M]+

507.95455

211.4

[M]-

507.95565

211.4

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

1227962-62-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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