PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2,4,6-trimethoxyphenyl)methylidene]acetohydrazide (C27H26ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=C(C=C(C=C3OC)OC)OC)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H26ClN5O4S/c1-17-5-11-20(12-6-17)33-26(18-7-9-19(28)10-8-18)31-32-27(33)38-16-25(34)30-29-15-22-23(36-3)13-21(35-2)14-24(22)37-4/h5-15H,16H2,1-4H3,(H,30,34)/b29-15+

InChIKey

BNAIOOUVBRJDEJ-WKULSOCRSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,6-trimethoxyphenyl)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]+	552.14668	233.4
[M+Na]+	574.12862	248.2
[M+NH4]+	569.17322	238.1
[M+K]+	590.10256	239.5
[M-H]-	550.13212	240.3
[M+Na-2H]-	572.11407	242.1
[M]+	551.13885	238.1
[M]-	551.13995	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.14668

233.4

[M+Na]+

574.12862

248.2

[M+NH4]+

569.17322

238.1

[M+K]+

590.10256

239.5

[M-H]-

550.13212

240.3

[M+Na-2H]-

572.11407

242.1

[M]+

551.13885

238.1

[M]-

551.13995

238.1

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)-(2,4,6-trimethoxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe