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	232.3
[M+Na]+	574.12862	240.5
[M-H]-	550.13212	243.4
[M+NH4]+	569.17322	236.3
[M+K]+	590.10256	233.5
[M+H-H2O]+	534.13666	220.3
[M+HCOO]-	596.13760	245.5
[M+CH3COO]-	610.15325	253.6
[M+Na-2H]-	572.11407	229.5
[M]+	551.13885	243.6
[M]-	551.13995	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.14668

232.3

[M+Na]+

574.12862

240.5

[M-H]-

550.13212

243.4

[M+NH4]+

569.17322

236.3

[M+K]+

590.10256

233.5

[M+H-H2O]+

534.13666

220.3

[M+HCOO]-

596.13760

245.5

[M+CH3COO]-

610.15325

253.6

[M+Na-2H]-

572.11407

229.5

[M]+

551.13885

243.6

[M]-

551.13995

243.6

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