PubChemLite - 2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-{(e)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide (C21H20F3N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20F3N5O2S/c1-3-29-19(15-6-10-17(31-2)11-7-15)27-28-20(29)32-13-18(30)26-25-12-14-4-8-16(9-5-14)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,26,30)/b25-12+

InChIKey

HMCLZWIALRSTJA-BRJLIKDPSA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]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]+	464.13625	207.2
[M+Na]+	486.11819	215.2
[M-H]-	462.12169	211.1
[M+NH4]+	481.16279	214.0
[M+K]+	502.09213	208.1
[M+H-H2O]+	446.12623	193.8
[M+HCOO]-	508.12717	220.9
[M+CH3COO]-	522.14282	236.7
[M+Na-2H]-	484.10364	206.2
[M]+	463.12842	209.6
[M]-	463.12952	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13625

207.2

[M+Na]+

486.11819

215.2

[M-H]-

462.12169

211.1

[M+NH4]+

481.16279

214.0

[M+K]+

502.09213

208.1

[M+H-H2O]+

446.12623

193.8

[M+HCOO]-

508.12717

220.9

[M+CH3COO]-

522.14282

236.7

[M+Na-2H]-

484.10364

206.2

[M]+

463.12842

209.6

[M]-

463.12952

209.6

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-(trifluoromethyl)phenyl]methylidene}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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