N'-[(e)-(2,4-dihydroxyphenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C20H21N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21N5O4S/c1-3-25-19(13-5-8-16(29-2)9-6-13)23-24-20(25)30-12-18(28)22-21-11-14-4-7-15(26)10-17(14)27/h4-11,26-27H,3,12H2,1-2H3,(H,22,28)/b21-11+

InChIKey

ILFSIRFAAUCLCZ-SRZZPIQSSA-N

Compound name

N-[(E)-(2,4-dihydroxyphenyl)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]+	428.138716	199.4
[M+Na]+	450.120658	206.7
[M-H]-	426.124164	205.1
[M+NH4]+	445.165263	206.4
[M+K]+	466.094598	200.5
[M+H-H2O]+	410.128700	189.2
[M+HCOO]-	472.129641	215.7
[M+CH3COO]-	486.145291	227.5
[M+Na-2H]-	448.106106	198.7
[M]+	427.13089142	204.7
[M]-	427.13198858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.138716

199.4

[M+Na]+

450.120658

206.7

[M-H]-

426.124164

205.1

[M+NH4]+

445.165263

206.4

[M+K]+

466.094598

200.5

[M+H-H2O]+

410.128700

189.2

[M+HCOO]-

472.129641

215.7

[M+CH3COO]-

486.145291

227.5

[M+Na-2H]-

448.106106

198.7

[M]+

427.13089142

204.7

[M]-

427.13198858

204.7

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

N'-[(e)-(2,4-dihydroxyphenyl)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