PubChemLite - 956781-16-1 (C23H22ClN5O)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1)NC(=O)C2(CCCC2)C3=CC=C(C=C3)Cl)C4=NC5=CC=CC=C5N4

InChI

InChI=1S/C23H22ClN5O/c1-15-14-20(29(28-15)22-25-18-6-2-3-7-19(18)26-22)27-21(30)23(12-4-5-13-23)16-8-10-17(24)11-9-16/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,26)(H,27,30)

InChIKey

JBKVQEQNNPXBMA-UHFFFAOYSA-N

Compound name

N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-1-(4-chlorophenyl)cyclopentane-1-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]+	420.15856	197.3
[M+Na]+	442.14050	206.1
[M-H]-	418.14400	206.3
[M+NH4]+	437.18510	209.8
[M+K]+	458.11444	198.0
[M+H-H2O]+	402.14854	186.3
[M+HCOO]-	464.14948	211.1
[M+CH3COO]-	478.16513	206.3
[M+Na-2H]-	440.12595	194.8
[M]+	419.15073	198.3
[M]-	419.15183	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.15856

197.3

[M+Na]+

442.14050

206.1

[M-H]-

418.14400

206.3

[M+NH4]+

437.18510

209.8

[M+K]+

458.11444

198.0

[M+H-H2O]+

402.14854

186.3

[M+HCOO]-

464.14948

211.1

[M+CH3COO]-

478.16513

206.3

[M+Na-2H]-

440.12595

194.8

[M]+

419.15073

198.3

[M]-

419.15183

198.3

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

956781-16-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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