PubChemLite - (3z)-5-bromo-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-1-(morpholinomethyl)indolin-2-one (C30H25BrClN5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=C(C=CC(=C4)Br)N(C3=O)CN5CCOCC5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H25BrClN5O2/c1-19-2-4-20(5-3-19)25-17-26(21-6-9-23(32)10-7-21)34-30(33-25)35-28-24-16-22(31)8-11-27(24)37(29(28)38)18-36-12-14-39-15-13-36/h2-11,16-17H,12-15,18H2,1H3/b35-28-

InChIKey

SOCIDRXXTXVOME-NUDFZHEQSA-N

Compound name

(3Z)-5-bromo-3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1-(morpholin-4-ylmethyl)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]+	602.09528	240.8
[M+Na]+	624.07722	250.3
[M-H]-	600.08072	254.7
[M+NH4]+	619.12182	244.1
[M+K]+	640.05116	236.5
[M+H-H2O]+	584.08526	233.2
[M+HCOO]-	646.08620	247.8
[M+CH3COO]-	660.10185	247.8
[M+Na-2H]-	622.06267	238.1
[M]+	601.08745	259.1
[M]-	601.08855	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.09528

240.8

[M+Na]+

624.07722

250.3

[M-H]-

600.08072

254.7

[M+NH4]+

619.12182

244.1

[M+K]+

640.05116

236.5

[M+H-H2O]+

584.08526

233.2

[M+HCOO]-

646.08620

247.8

[M+CH3COO]-

660.10185

247.8

[M+Na-2H]-

622.06267

238.1

[M]+

601.08745

259.1

[M]-

601.08855

259.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe