PubChemLite - N'-[(e)-1-(2,4-dichlorophenyl)ethylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C21H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21Cl2N5O2S/c1-4-28-20(14-5-8-16(30-3)9-6-14)26-27-21(28)31-12-19(29)25-24-13(2)17-10-7-15(22)11-18(17)23/h5-11H,4,12H2,1-3H3,(H,25,29)/b24-13+

InChIKey

LVHJEBXJYDZXBE-ZMOGYAJESA-N

Compound name

N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-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]+	478.08658	210.4
[M+Na]+	500.06852	219.1
[M-H]-	476.07202	217.8
[M+NH4]+	495.11312	218.4
[M+K]+	516.04246	211.7
[M+H-H2O]+	460.07656	200.6
[M+HCOO]-	522.07750	218.1
[M+CH3COO]-	536.09315	238.1
[M+Na-2H]-	498.05397	207.2
[M]+	477.07875	219.6
[M]-	477.07985	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.08658

210.4

[M+Na]+

500.06852

219.1

[M-H]-

476.07202

217.8

[M+NH4]+

495.11312

218.4

[M+K]+

516.04246

211.7

[M+H-H2O]+

460.07656

200.6

[M+HCOO]-

522.07750

218.1

[M+CH3COO]-

536.09315

238.1

[M+Na-2H]-

498.05397

207.2

[M]+

477.07875

219.6

[M]-

477.07985

219.6

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

N'-[(e)-1-(2,4-dichlorophenyl)ethylidene]-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

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