539809-10-4 (C28H30N4O2S)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC(=C4C)C

InChI

InChI=1S/C28H30N4O2S/c1-4-9-22-14-16-24(17-15-22)34-18-26-30-31-28(32(26)23-11-6-5-7-12-23)35-19-27(33)29-25-13-8-10-20(2)21(25)3/h5-8,10-17H,4,9,18-19H2,1-3H3,(H,29,33)

InChIKey

UKYIUCYXQWFUCE-UHFFFAOYSA-N

Compound name

N-(2,3-dimethylphenyl)-2-[[4-phenyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]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	220.3
[M+Na]+	509.198168	226.9
[M-H]-	485.201674	229.3
[M+NH4]+	504.242773	225.5
[M+K]+	525.172108	218.7
[M+H-H2O]+	469.206210	208.2
[M+HCOO]-	531.207151	235.0
[M+CH3COO]-	545.222801	227.4
[M+Na-2H]-	507.183616	217.0
[M]+	486.20840142	225.9
[M]-	486.20949858	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.216226

220.3

[M+Na]+

509.198168

226.9

[M-H]-

485.201674

229.3

[M+NH4]+

504.242773

225.5

[M+K]+

525.172108

218.7

[M+H-H2O]+

469.206210

208.2

[M+HCOO]-

531.207151

235.0

[M+CH3COO]-

545.222801

227.4

[M+Na-2H]-

507.183616

217.0

[M]+

486.20840142

225.9

[M]-

486.20949858

225.9

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

539809-10-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe