PubChemLite - N'-[(e)-1-(4-bromophenyl)ethylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C28H28BrN5OS)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)C(C)(C)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H28BrN5OS/c1-19(20-12-16-23(29)17-13-20)30-31-25(35)18-36-27-33-32-26(34(27)24-8-6-5-7-9-24)21-10-14-22(15-11-21)28(2,3)4/h5-17H,18H2,1-4H3,(H,31,35)/b30-19+

InChIKey

BOBKKASWDWHSNN-NDZAJKAJSA-N

Compound name

N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]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]+	562.12708	219.8
[M+Na]+	584.10902	228.2
[M-H]-	560.11252	232.2
[M+NH4]+	579.15362	226.8
[M+K]+	600.08296	213.9
[M+H-H2O]+	544.11706	215.4
[M+HCOO]-	606.11800	232.7
[M+CH3COO]-	620.13365	249.1
[M+Na-2H]-	582.09447	220.6
[M]+	561.11925	241.3
[M]-	561.12035	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.12708

219.8

[M+Na]+

584.10902

228.2

[M-H]-

560.11252

232.2

[M+NH4]+

579.15362

226.8

[M+K]+

600.08296

213.9

[M+H-H2O]+

544.11706

215.4

[M+HCOO]-

606.11800

232.7

[M+CH3COO]-

620.13365

249.1

[M+Na-2H]-

582.09447

220.6

[M]+

561.11925

241.3

[M]-

561.12035

241.3

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

N'-[(e)-1-(4-bromophenyl)ethylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe