PubChemLite - 2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3-chlorophenyl)methylidene]acetohydrazide (C23H17BrClN5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC(=CC=C3)Cl)C4=CC=C(C=C4)Br

InChI

InChI=1S/C23H17BrClN5OS/c24-18-11-9-17(10-12-18)22-28-29-23(30(22)20-7-2-1-3-8-20)32-15-21(31)27-26-14-16-5-4-6-19(25)13-16/h1-14H,15H2,(H,27,31)/b26-14+

InChIKey

MUHZLLMNDYAVEN-VULFUBBASA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-chlorophenyl)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]+	526.00984	202.6
[M+Na]+	547.99178	214.2
[M-H]-	523.99528	215.3
[M+NH4]+	543.03638	212.0
[M+K]+	563.96572	198.5
[M+H-H2O]+	507.99982	198.6
[M+HCOO]-	570.00076	215.2
[M+CH3COO]-	584.01641	213.4
[M+Na-2H]-	545.97723	205.3
[M]+	525.00201	225.9
[M]-	525.00311	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.00984

202.6

[M+Na]+

547.99178

214.2

[M-H]-

523.99528

215.3

[M+NH4]+

543.03638

212.0

[M+K]+

563.96572

198.5

[M+H-H2O]+

507.99982

198.6

[M+HCOO]-

570.00076

215.2

[M+CH3COO]-

584.01641

213.4

[M+Na-2H]-

545.97723

205.3

[M]+

525.00201

225.9

[M]-

525.00311

225.9

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)-(3-chlorophenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe