PubChemLite - N'-[(e)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C20H19Br2N5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)N/N=C/C2=C(C(=CC(=C2)Br)Br)O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H19Br2N5O3S/c1-3-27-19(12-4-6-15(30-2)7-5-12)25-26-20(27)31-11-17(28)24-23-10-13-8-14(21)9-16(22)18(13)29/h4-10,29H,3,11H2,1-2H3,(H,24,28)/b23-10+

InChIKey

AEVPZJFRDNXZLF-AUEPDCJTSA-N

Compound name

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-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]+	567.96478	180.5
[M+Na]+	589.94672	190.1
[M-H]-	565.95022	189.5
[M+NH4]+	584.99132	189.7
[M+K]+	605.92066	173.1
[M+H-H2O]+	549.95476	185.6
[M+HCOO]-	611.95570	191.9
[M+CH3COO]-	625.97135	242.7
[M+Na-2H]-	587.93217	182.9
[M]+	566.95695	218.8
[M]-	566.95805	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.96478

180.5

[M+Na]+

589.94672

190.1

[M-H]-

565.95022

189.5

[M+NH4]+

584.99132

189.7

[M+K]+

605.92066

173.1

[M+H-H2O]+

549.95476

185.6

[M+HCOO]-

611.95570

191.9

[M+CH3COO]-

625.97135

242.7

[M+Na-2H]-

587.93217

182.9

[M]+

566.95695

218.8

[M]-

566.95805

218.8

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

N'-[(e)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe