PubChemLite - 4-bromo-5-((2-chlorobenzoyl)amino)-1-phenyl-n-(2-(1-(4-pyridinyl)-4-piperidinyl)ethyl)-1h-pyrazole-3-carboxamide (C29H28BrClN6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCNC(=O)C2=NN(C(=C2Br)NC(=O)C3=CC=CC=C3Cl)C4=CC=CC=C4)C5=CC=NC=C5

InChI

InChI=1S/C29H28BrClN6O2/c30-25-26(29(39)33-17-10-20-13-18-36(19-14-20)21-11-15-32-16-12-21)35-37(22-6-2-1-3-7-22)27(25)34-28(38)23-8-4-5-9-24(23)31/h1-9,11-12,15-16,20H,10,13-14,17-19H2,(H,33,39)(H,34,38)

InChIKey

QNXJFBIMEJJSSL-UHFFFAOYSA-N

Compound name

4-bromo-5-[(2-chlorobenzoyl)amino]-1-phenyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]pyrazole-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]+	607.12184	230.0
[M+Na]+	629.10378	235.2
[M-H]-	605.10728	241.2
[M+NH4]+	624.14838	232.1
[M+K]+	645.07772	220.6
[M+H-H2O]+	589.11182	222.9
[M+HCOO]-	651.11276	238.2
[M+CH3COO]-	665.12841	235.9
[M+Na-2H]-	627.08923	228.5
[M]+	606.11401	246.2
[M]-	606.11511	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.12184

230.0

[M+Na]+

629.10378

235.2

[M-H]-

605.10728

241.2

[M+NH4]+

624.14838

232.1

[M+K]+

645.07772

220.6

[M+H-H2O]+

589.11182

222.9

[M+HCOO]-

651.11276

238.2

[M+CH3COO]-

665.12841

235.9

[M+Na-2H]-

627.08923

228.5

[M]+

606.11401

246.2

[M]-

606.11511

246.2

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

4-bromo-5-((2-chlorobenzoyl)amino)-1-phenyl-n-(2-(1-(4-pyridinyl)-4-piperidinyl)ethyl)-1h-pyrazole-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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