PubChemLite - 2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]acetohydrazide (C26H24ClN5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24ClN5O4S/c1-16-4-10-20(11-5-16)32-25(18-6-8-19(27)9-7-18)30-31-26(32)37-15-23(33)29-28-14-17-12-21(35-2)24(34)22(13-17)36-3/h4-14,34H,15H2,1-3H3,(H,29,33)/b28-14+

InChIKey

BBMNORVTPKDRJN-CCVNUDIWSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)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]+	538.13108	227.2
[M+Na]+	560.11302	235.5
[M-H]-	536.11652	237.3
[M+NH4]+	555.15762	231.1
[M+K]+	576.08696	227.9
[M+H-H2O]+	520.12106	215.9
[M+HCOO]-	582.12200	239.4
[M+CH3COO]-	596.13765	248.9
[M+Na-2H]-	558.09847	224.7
[M]+	537.12325	236.6
[M]-	537.12435	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.13108

227.2

[M+Na]+

560.11302

235.5

[M-H]-

536.11652

237.3

[M+NH4]+

555.15762

231.1

[M+K]+

576.08696

227.9

[M+H-H2O]+

520.12106

215.9

[M+HCOO]-

582.12200

239.4

[M+CH3COO]-

596.13765

248.9

[M+Na-2H]-

558.09847

224.7

[M]+

537.12325

236.6

[M]-

537.12435

236.6

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)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe