PubChemLite - Chembl1088245 (C22H21Cl3N4OS)

Structural Information

Molecular Formula

SMILES

CSC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H21Cl3N4OS/c1-31-21-19(22(30)27-28-11-3-2-4-12-28)26-29(18-10-9-16(24)13-17(18)25)20(21)14-5-7-15(23)8-6-14/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

InChIKey

MDNGVPOVESSODT-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-ylpyrazole-3-carboxamide

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]+	495.05745	214.1
[M+Na]+	517.03939	229.7
[M+NH4]+	512.08399	221.6
[M+K]+	533.01333	219.4
[M-H]-	493.04289	220.5
[M+Na-2H]-	515.02484	221.9
[M]+	494.04962	219.5
[M]-	494.05072	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.05745

214.1

[M+Na]+

517.03939

229.7

[M+NH4]+

512.08399

221.6

[M+K]+

533.01333

219.4

[M-H]-

493.04289

220.5

[M+Na-2H]-

515.02484

221.9

[M]+

494.04962

219.5

[M]-

494.05072

219.5

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

Chembl1088245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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