PubChemLite - 2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]acetohydrazide (C22H25N5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25N5O5S/c1-5-27-21(15-6-8-16(30-2)9-7-15)25-26-22(27)33-13-19(28)24-23-12-14-10-17(31-3)20(29)18(11-14)32-4/h6-12,29H,5,13H2,1-4H3,(H,24,28)/b23-12+

InChIKey

AHRPCNSIXOBKOV-FSJBWODESA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]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]+	472.16493	211.3
[M+Na]+	494.14687	218.4
[M-H]-	470.15037	218.2
[M+NH4]+	489.19147	217.2
[M+K]+	510.12081	213.5
[M+H-H2O]+	454.15491	200.4
[M+HCOO]-	516.15585	228.4
[M+CH3COO]-	530.17150	238.9
[M+Na-2H]-	492.13232	209.5
[M]+	471.15710	220.6
[M]-	471.15820	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16493

211.3

[M+Na]+

494.14687

218.4

[M-H]-

470.15037

218.2

[M+NH4]+

489.19147

217.2

[M+K]+

510.12081

213.5

[M+H-H2O]+

454.15491

200.4

[M+HCOO]-

516.15585

228.4

[M+CH3COO]-

530.17150

238.9

[M+Na-2H]-

492.13232

209.5

[M]+

471.15710

220.6

[M]-

471.15820

220.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe