PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-ethoxy-3-methoxyphenyl)methylidene]acetohydrazide (C27H26ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=C(C=C4)Cl)OC

InChI

InChI=1S/C27H26ClN5O3S/c1-4-36-23-14-7-19(15-24(23)35-3)16-29-30-25(34)17-37-27-32-31-26(20-8-10-21(28)11-9-20)33(27)22-12-5-18(2)6-13-22/h5-16H,4,17H2,1-3H3,(H,30,34)/b29-16+

InChIKey

LSKIOPJMPHOCEA-MUFRIFMGSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)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]+	536.15178	229.1
[M+Na]+	558.13372	237.0
[M-H]-	534.13722	239.9
[M+NH4]+	553.17832	233.7
[M+K]+	574.10766	229.1
[M+H-H2O]+	518.14176	217.0
[M+HCOO]-	580.14270	242.3
[M+CH3COO]-	594.15835	250.2
[M+Na-2H]-	556.11917	226.7
[M]+	535.14395	238.8
[M]-	535.14505	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.15178

229.1

[M+Na]+

558.13372

237.0

[M-H]-

534.13722

239.9

[M+NH4]+

553.17832

233.7

[M+K]+

574.10766

229.1

[M+H-H2O]+

518.14176

217.0

[M+HCOO]-

580.14270

242.3

[M+CH3COO]-

594.15835

250.2

[M+Na-2H]-

556.11917

226.7

[M]+

535.14395

238.8

[M]-

535.14505

238.8

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

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-ethoxy-3-methoxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe