PubChemLite - 68808-70-8 (C26H15Cl2N5O2)

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

InChI

InChI=1S/C26H15Cl2N5O2/c27-15-5-9-17(10-6-15)31-25(34)21(13-29)23-19-3-1-2-4-20(19)24(33-23)22(14-30)26(35)32-18-11-7-16(28)8-12-18/h1-12,33H,(H,31,34)(H,32,35)

InChIKey

OOQHVIOIXRDFRK-UHFFFAOYSA-N

Compound name

2-[3-[2-(4-chloroanilino)-1-cyano-2-oxoethylidene]isoindol-1-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide

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]+	500.06755	230.7
[M+Na]+	522.04949	240.8
[M-H]-	498.05299	233.1
[M+NH4]+	517.09409	234.9
[M+K]+	538.02343	228.2
[M+H-H2O]+	482.05753	213.4
[M+HCOO]-	544.05847	233.4
[M+CH3COO]-	558.07412	232.1
[M+Na-2H]-	520.03494	224.9
[M]+	499.05972	222.6
[M]-	499.06082	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.06755

230.7

[M+Na]+

522.04949

240.8

[M-H]-

498.05299

233.1

[M+NH4]+

517.09409

234.9

[M+K]+

538.02343

228.2

[M+H-H2O]+

482.05753

213.4

[M+HCOO]-

544.05847

233.4

[M+CH3COO]-

558.07412

232.1

[M+Na-2H]-

520.03494

224.9

[M]+

499.05972

222.6

[M]-

499.06082

222.6

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

68808-70-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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