477313-50-1 (C34H34N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)NC4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C34H34N4O3S/c1-34(2,3)26-12-10-25(11-13-26)32-36-37-33(38(32)28-16-20-29(40-4)21-17-28)42-23-31(39)35-27-14-18-30(19-15-27)41-22-24-8-6-5-7-9-24/h5-21H,22-23H2,1-4H3,(H,35,39)

InChIKey

UIDPCFWZQHVNGK-UHFFFAOYSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)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]+	579.242446	243.1
[M+Na]+	601.224388	247.9
[M-H]-	577.227894	254.6
[M+NH4]+	596.268993	243.6
[M+K]+	617.198328	240.1
[M+H-H2O]+	561.232430	229.8
[M+HCOO]-	623.233371	255.3
[M+CH3COO]-	637.249021	248.2
[M+Na-2H]-	599.209836	240.8
[M]+	578.23462142	248.2
[M]-	578.23571858	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.242446

243.1

[M+Na]+

601.224388

247.9

[M-H]-

577.227894

254.6

[M+NH4]+

596.268993

243.6

[M+K]+

617.198328

240.1

[M+H-H2O]+

561.232430

229.8

[M+HCOO]-

623.233371

255.3

[M+CH3COO]-

637.249021

248.2

[M+Na-2H]-

599.209836

240.8

[M]+

578.23462142

248.2

[M]-

578.23571858

248.2

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

477313-50-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe