PubChemLite - N'-[(e)-(3-bromo-4-methoxyphenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C21H22BrN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22BrN5O3S/c1-4-27-20(15-6-8-16(29-2)9-7-15)25-26-21(27)31-13-19(28)24-23-12-14-5-10-18(30-3)17(22)11-14/h5-12H,4,13H2,1-3H3,(H,24,28)/b23-12+

InChIKey

GNJZWZWPUKVAAN-FSJBWODESA-N

Compound name

N-[(E)-(3-bromo-4-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]+	504.06996	198.7
[M+Na]+	526.05190	209.3
[M-H]-	502.05540	208.9
[M+NH4]+	521.09650	208.5
[M+K]+	542.02584	196.0
[M+H-H2O]+	486.05994	194.4
[M+HCOO]-	548.06088	215.3
[M+CH3COO]-	562.07653	238.7
[M+Na-2H]-	524.03735	200.1
[M]+	503.06213	224.5
[M]-	503.06323	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.06996

198.7

[M+Na]+

526.05190

209.3

[M-H]-

502.05540

208.9

[M+NH4]+

521.09650

208.5

[M+K]+

542.02584

196.0

[M+H-H2O]+

486.05994

194.4

[M+HCOO]-

548.06088

215.3

[M+CH3COO]-

562.07653

238.7

[M+Na-2H]-

524.03735

200.1

[M]+

503.06213

224.5

[M]-

503.06323

224.5

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-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