PubChemLite - N'-[(e)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C21H22BrN5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22BrN5O4S/c1-4-27-20(14-5-7-15(30-2)8-6-14)25-26-21(27)32-12-18(28)24-23-11-13-9-16(22)19(29)17(10-13)31-3/h5-11,29H,4,12H2,1-3H3,(H,24,28)/b23-11+

InChIKey

ASHDDCLEIWJZAE-FOKLQQMPSA-N

Compound name

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)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]+	520.06488	200.9
[M+Na]+	542.04682	211.2
[M-H]-	518.05032	210.1
[M+NH4]+	537.09142	209.4
[M+K]+	558.02076	197.9
[M+H-H2O]+	502.05486	196.8
[M+HCOO]-	564.05580	216.2
[M+CH3COO]-	578.07145	239.9
[M+Na-2H]-	540.03227	201.6
[M]+	519.05705	226.5
[M]-	519.05815	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.06488

200.9

[M+Na]+

542.04682

211.2

[M-H]-

518.05032

210.1

[M+NH4]+

537.09142

209.4

[M+K]+

558.02076

197.9

[M+H-H2O]+

502.05486

196.8

[M+HCOO]-

564.05580

216.2

[M+CH3COO]-

578.07145

239.9

[M+Na-2H]-

540.03227

201.6

[M]+

519.05705

226.5

[M]-

519.05815

226.5

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

N'-[(e)-(3-bromo-4-hydroxy-5-methoxyphenyl)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