PubChemLite - N-((5-(benzoimidazol-2-yl)methylthio)-4-phenyl-4h-1,2,4-triazol-3-yl)methyl)-2-(naphthalen-2-yloxy)acetamide (C28H22N6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SC3=NC4=CC=CC=C4N3)CNC(=O)COC5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C28H22N6O2S/c35-26(18-36-22-15-14-19-8-4-5-9-20(19)16-22)29-17-25-32-33-28(34(25)21-10-2-1-3-11-21)37-27-30-23-12-6-7-13-24(23)31-27/h1-16H,17-18H2,(H,29,35)(H,30,31)

InChIKey

ZKIULYMWRKUIMJ-UHFFFAOYSA-N

Compound name

N-[[5-(1H-benzimidazol-2-ylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-naphthalen-2-yloxyacetamide

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]+	507.15978	213.3
[M+Na]+	529.14172	223.1
[M-H]-	505.14522	222.1
[M+NH4]+	524.18632	218.0
[M+K]+	545.11566	213.7
[M+H-H2O]+	489.14976	202.6
[M+HCOO]-	551.15070	227.3
[M+CH3COO]-	565.16635	220.8
[M+Na-2H]-	527.12717	215.6
[M]+	506.15195	219.2
[M]-	506.15305	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15978

213.3

[M+Na]+

529.14172

223.1

[M-H]-

505.14522

222.1

[M+NH4]+

524.18632

218.0

[M+K]+

545.11566

213.7

[M+H-H2O]+

489.14976

202.6

[M+HCOO]-

551.15070

227.3

[M+CH3COO]-

565.16635

220.8

[M+Na-2H]-

527.12717

215.6

[M]+

506.15195

219.2

[M]-

506.15305

219.2

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

N-((5-(benzoimidazol-2-yl)methylthio)-4-phenyl-4h-1,2,4-triazol-3-yl)methyl)-2-(naphthalen-2-yloxy)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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