PubChemLite - 68808-69-5 (C26H14Cl3N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C#N)C(=O)NC3=CC=C(C=C3)Cl)NC2=C(C#N)C(=O)NC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H14Cl3N5O2/c27-14-5-7-15(8-6-14)32-25(35)19(12-30)23-17-3-1-2-4-18(17)24(34-23)20(13-31)26(36)33-16-9-10-21(28)22(29)11-16/h1-11,34H,(H,32,35)(H,33,36)

InChIKey

MTPSHJFXEBIBJC-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-2-cyano-2-[3-[1-cyano-2-(3,4-dichloroanilino)-2-oxoethylidene]isoindol-1-ylidene]acetamide

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]+	534.02858	231.6
[M+Na]+	556.01052	242.5
[M-H]-	532.01402	233.7
[M+NH4]+	551.05512	235.6
[M+K]+	571.98446	229.9
[M+H-H2O]+	516.01856	215.5
[M+HCOO]-	578.01950	231.3
[M+CH3COO]-	592.03515	232.8
[M+Na-2H]-	553.99597	225.2
[M]+	533.02075	224.7
[M]-	533.02185	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.02858

231.6

[M+Na]+

556.01052

242.5

[M-H]-

532.01402

233.7

[M+NH4]+

551.05512

235.6

[M+K]+

571.98446

229.9

[M+H-H2O]+

516.01856

215.5

[M+HCOO]-

578.01950

231.3

[M+CH3COO]-

592.03515

232.8

[M+Na-2H]-

553.99597

225.2

[M]+

533.02075

224.7

[M]-

533.02185

224.7

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

68808-69-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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