PubChemLite - (4e)-n-[(e)-benzylideneamino]-4-[(4-chlorophenyl)methylene]-5-oxo-2-phenyl-imidazole-1-carbothioamide (C24H17ClN4OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=N/NC(=S)N2C(=N/C(=C/C3=CC=C(C=C3)Cl)/C2=O)C4=CC=CC=C4

InChI

InChI=1S/C24H17ClN4OS/c25-20-13-11-17(12-14-20)15-21-23(30)29(22(27-21)19-9-5-2-6-10-19)24(31)28-26-16-18-7-3-1-4-8-18/h1-16H,(H,28,31)/b21-15+,26-16+

InChIKey

KLESEOURTJPFTL-RPTIRRASSA-N

Compound name

(4E)-N-[(E)-benzylideneamino]-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazole-1-carbothioamide

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]+	445.08843	208.6
[M+Na]+	467.07037	217.0
[M-H]-	443.07387	220.2
[M+NH4]+	462.11497	218.0
[M+K]+	483.04431	207.1
[M+H-H2O]+	427.07841	197.9
[M+HCOO]-	489.07935	222.9
[M+CH3COO]-	503.09500	217.4
[M+Na-2H]-	465.05582	207.2
[M]+	444.08060	210.8
[M]-	444.08170	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.08843

208.6

[M+Na]+

467.07037

217.0

[M-H]-

443.07387

220.2

[M+NH4]+

462.11497

218.0

[M+K]+

483.04431

207.1

[M+H-H2O]+

427.07841

197.9

[M+HCOO]-

489.07935

222.9

[M+CH3COO]-

503.09500

217.4

[M+Na-2H]-

465.05582

207.2

[M]+

444.08060

210.8

[M]-

444.08170

210.8

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

(4e)-n-[(e)-benzylideneamino]-4-[(4-chlorophenyl)methylene]-5-oxo-2-phenyl-imidazole-1-carbothioamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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