2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,4-dimethoxyphenyl)acetamide (C25H23ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)OC)OC)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H23ClN4O3S/c1-16-4-10-19(11-5-16)30-24(17-6-8-18(26)9-7-17)28-29-25(30)34-15-23(31)27-21-13-12-20(32-2)14-22(21)33-3/h4-14H,15H2,1-3H3,(H,27,31)

InChIKey

IDIXRTJQGGYHMH-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)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]+	495.125226	217.2
[M+Na]+	517.107168	226.3
[M-H]-	493.110674	227.1
[M+NH4]+	512.151773	223.2
[M+K]+	533.081108	218.5
[M+H-H2O]+	477.115210	206.0
[M+HCOO]-	539.116151	228.4
[M+CH3COO]-	553.131801	225.3
[M+Na-2H]-	515.092616	214.4
[M]+	494.11740142	225.9
[M]-	494.11849858	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.125226

217.2

[M+Na]+

517.107168

226.3

[M-H]-

493.110674

227.1

[M+NH4]+

512.151773

223.2

[M+K]+

533.081108

218.5

[M+H-H2O]+

477.115210

206.0

[M+HCOO]-

539.116151

228.4

[M+CH3COO]-

553.131801

225.3

[M+Na-2H]-

515.092616

214.4

[M]+

494.11740142

225.9

[M]-

494.11849858

225.9

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-(2,4-dimethoxyphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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