PubChemLite - Nsc654821 (C23H15Cl3N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C=NC2=CC=C(C=C2)C3=NN=C(O3)SCC(=O)NC4=C(C=C(C=C4)Cl)Cl)Cl

InChI

InChI=1S/C23H15Cl3N4O2S/c24-16-5-1-14(2-6-16)12-27-18-8-3-15(4-9-18)22-29-30-23(32-22)33-13-21(31)28-20-10-7-17(25)11-19(20)26/h1-12H,13H2,(H,28,31)

InChIKey

GLEJQBMIQGGWSL-UHFFFAOYSA-N

Compound name

2-[[5-[4-[(4-chlorophenyl)methylideneamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide

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]+	517.00538	219.5
[M+Na]+	538.98732	229.0
[M-H]-	514.99082	230.1
[M+NH4]+	534.03192	225.7
[M+K]+	554.96126	221.6
[M+H-H2O]+	498.99536	209.5
[M+HCOO]-	560.99630	223.7
[M+CH3COO]-	575.01195	227.2
[M+Na-2H]-	536.97277	217.4
[M]+	515.99755	228.0
[M]-	515.99865	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.00538

219.5

[M+Na]+

538.98732

229.0

[M-H]-

514.99082

230.1

[M+NH4]+

534.03192

225.7

[M+K]+

554.96126

221.6

[M+H-H2O]+

498.99536

209.5

[M+HCOO]-

560.99630

223.7

[M+CH3COO]-

575.01195

227.2

[M+Na-2H]-

536.97277

217.4

[M]+

515.99755

228.0

[M]-

515.99865

228.0

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

Nsc654821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe