PubChemLite - (3z)-5-chloro-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-1-(dimethylaminomethyl)indolin-2-one (C28H23Cl2N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN(C)C)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H23Cl2N5O/c1-17-4-6-18(7-5-17)23-15-24(19-8-10-20(29)11-9-19)32-28(31-23)33-26-22-14-21(30)12-13-25(22)35(27(26)36)16-34(2)3/h4-15H,16H2,1-3H3/b33-26-

InChIKey

CFUWNPCARKQAHJ-MKFPQRGTSA-N

Compound name

(3Z)-5-chloro-3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1-[(dimethylamino)methyl]indol-2-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]+	516.13528	229.6
[M+Na]+	538.11722	239.7
[M-H]-	514.12072	241.1
[M+NH4]+	533.16182	236.4
[M+K]+	554.09116	230.6
[M+H-H2O]+	498.12526	215.8
[M+HCOO]-	560.12620	240.7
[M+CH3COO]-	574.14185	237.2
[M+Na-2H]-	536.10267	227.2
[M]+	515.12745	236.1
[M]-	515.12855	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.13528

229.6

[M+Na]+

538.11722

239.7

[M-H]-

514.12072

241.1

[M+NH4]+

533.16182

236.4

[M+K]+

554.09116

230.6

[M+H-H2O]+

498.12526

215.8

[M+HCOO]-

560.12620

240.7

[M+CH3COO]-

574.14185

237.2

[M+Na-2H]-

536.10267

227.2

[M]+

515.12745

236.1

[M]-

515.12855

236.1

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

(3z)-5-chloro-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-1-(dimethylaminomethyl)indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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