2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methylphenyl)acetamide (C28H30N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C28H30N4O2S/c1-19-8-6-7-9-24(19)29-25(33)18-35-27-31-30-26(20-10-12-21(13-11-20)28(2,3)4)32(27)22-14-16-23(34-5)17-15-22/h6-17H,18H2,1-5H3,(H,29,33)

InChIKey

LTTRSPDMAWFGMB-UHFFFAOYSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)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]+	487.216226	222.0
[M+Na]+	509.198168	229.0
[M-H]-	485.201674	231.5
[M+NH4]+	504.242773	227.4
[M+K]+	525.172108	221.5
[M+H-H2O]+	469.206210	210.6
[M+HCOO]-	531.207151	235.2
[M+CH3COO]-	545.222801	240.4
[M+Na-2H]-	507.183616	219.8
[M]+	486.20840142	227.1
[M]-	486.20949858	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.216226

222.0

[M+Na]+

509.198168

229.0

[M-H]-

485.201674

231.5

[M+NH4]+

504.242773

227.4

[M+K]+

525.172108

221.5

[M+H-H2O]+

469.206210

210.6

[M+HCOO]-

531.207151

235.2

[M+CH3COO]-

545.222801

240.4

[M+Na-2H]-

507.183616

219.8

[M]+

486.20840142

227.1

[M]-

486.20949858

227.1

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

2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe