PubChemLite - (3z)-5-bromo-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-1-(dimethylaminomethyl)indolin-2-one (C28H23BrClN5O)

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)CN(C)C)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H23BrClN5O/c1-17-4-6-18(7-5-17)23-15-24(19-8-11-21(30)12-9-19)32-28(31-23)33-26-22-14-20(29)10-13-25(22)35(27(26)36)16-34(2)3/h4-15H,16H2,1-3H3/b33-26-

InChIKey

ZEZCYPLVJUUAED-MKFPQRGTSA-N

Compound name

(3Z)-5-bromo-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]+	560.08473	229.4
[M+Na]+	582.06667	241.1
[M-H]-	558.07017	243.7
[M+NH4]+	577.11127	238.1
[M+K]+	598.04061	226.3
[M+H-H2O]+	542.07471	223.0
[M+HCOO]-	604.07565	243.5
[M+CH3COO]-	618.09130	239.0
[M+Na-2H]-	580.05212	228.9
[M]+	559.07690	252.2
[M]-	559.07800	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.08473

229.4

[M+Na]+

582.06667

241.1

[M-H]-

558.07017

243.7

[M+NH4]+

577.11127

238.1

[M+K]+

598.04061

226.3

[M+H-H2O]+

542.07471

223.0

[M+HCOO]-

604.07565

243.5

[M+CH3COO]-

618.09130

239.0

[M+Na-2H]-

580.05212

228.9

[M]+

559.07690

252.2

[M]-

559.07800

252.2

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-(dimethylaminomethyl)indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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