PubChemLite - (3z)-5-bromo-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-indolin-2-one (C25H16BrClN4O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=NC(=N2)/N=C\3/C4=C(C=CC(=C4)Br)NC3=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H16BrClN4O/c1-14-2-4-15(5-3-14)21-13-22(16-6-9-18(27)10-7-16)30-25(29-21)31-23-19-12-17(26)8-11-20(19)28-24(23)32/h2-13H,1H3,(H,28,29,30,31,32)

InChIKey

YDAKLJJQIJKKCH-UHFFFAOYSA-N

Compound name

(3Z)-5-bromo-3-[4-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidin-2-yl]imino-1H-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]+	503.02688	213.5
[M+Na]+	525.00882	226.3
[M-H]-	501.01232	225.7
[M+NH4]+	520.05342	223.5
[M+K]+	540.98276	210.3
[M+H-H2O]+	485.01686	208.7
[M+HCOO]-	547.01780	226.1
[M+CH3COO]-	561.03345	223.7
[M+Na-2H]-	522.99427	214.8
[M]+	502.01905	233.1
[M]-	502.02015	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.02688

213.5

[M+Na]+

525.00882

226.3

[M-H]-

501.01232

225.7

[M+NH4]+

520.05342

223.5

[M+K]+

540.98276

210.3

[M+H-H2O]+

485.01686

208.7

[M+HCOO]-

547.01780

226.1

[M+CH3COO]-

561.03345

223.7

[M+Na-2H]-

522.99427

214.8

[M]+

502.01905

233.1

[M]-

502.02015

233.1

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-indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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