PubChemLite - 2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-{(e)-[4-(methylsulfanyl)phenyl]methylidene}acetohydrazide (C24H20BrN5OS2)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C24H20BrN5OS2/c1-32-21-13-7-17(8-14-21)15-26-27-22(31)16-33-24-29-28-23(18-9-11-19(25)12-10-18)30(24)20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H,27,31)/b26-15+

InChIKey

KMQHOXWGNITCRH-CVKSISIWSA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]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]+	538.03658	196.8
[M+Na]+	560.01852	208.3
[M-H]-	536.02202	209.2
[M+NH4]+	555.06312	205.7
[M+K]+	575.99246	192.3
[M+H-H2O]+	520.02656	193.9
[M+HCOO]-	582.02750	209.2
[M+CH3COO]-	596.04315	207.5
[M+Na-2H]-	558.00397	199.6
[M]+	537.02875	219.1
[M]-	537.02985	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.03658

196.8

[M+Na]+

560.01852

208.3

[M-H]-

536.02202

209.2

[M+NH4]+

555.06312

205.7

[M+K]+

575.99246

192.3

[M+H-H2O]+

520.02656

193.9

[M+HCOO]-

582.02750

209.2

[M+CH3COO]-

596.04315

207.5

[M+Na-2H]-

558.00397

199.6

[M]+

537.02875

219.1

[M]-

537.02985

219.1

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

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-{(e)-[4-(methylsulfanyl)phenyl]methylidene}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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