PubChemLite - (3z)-5-chloro-3-[4-(4-chlorophenyl)-6-(p-tolyl)pyrimidin-2-yl]imino-indolin-2-one (C25H16Cl2N4O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H16Cl2N4O/c1-14-2-4-15(5-3-14)21-13-22(16-6-8-17(26)9-7-16)30-25(29-21)31-23-19-12-18(27)10-11-20(19)28-24(23)32/h2-13H,1H3,(H,28,29,30,31,32)

InChIKey

HZOLPMYXBWUANN-UHFFFAOYSA-N

Compound name

(3Z)-5-chloro-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]+	459.07741	212.1
[M+Na]+	481.05935	223.3
[M-H]-	457.06285	221.3
[M+NH4]+	476.10395	220.1
[M+K]+	497.03329	212.6
[M+H-H2O]+	441.06739	199.5
[M+HCOO]-	503.06833	221.4
[M+CH3COO]-	517.08398	220.3
[M+Na-2H]-	479.04480	211.5
[M]+	458.06958	214.9
[M]-	458.07068	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.07741

212.1

[M+Na]+

481.05935

223.3

[M-H]-

457.06285

221.3

[M+NH4]+

476.10395

220.1

[M+K]+

497.03329

212.6

[M+H-H2O]+

441.06739

199.5

[M+HCOO]-

503.06833

221.4

[M+CH3COO]-

517.08398

220.3

[M+Na-2H]-

479.04480

211.5

[M]+

458.06958

214.9

[M]-

458.07068

214.9

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-indolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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