PubChemLite - 539808-82-7 (C34H34N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)COC5=CC=C(C=C5)C(C)(C)C

InChI

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

InChIKey

KEVRIFSBXGYIRG-UHFFFAOYSA-N

Compound name

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)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]+	579.24245	243.1
[M+Na]+	601.22439	247.9
[M-H]-	577.22789	254.6
[M+NH4]+	596.26899	243.6
[M+K]+	617.19833	240.1
[M+H-H2O]+	561.23243	229.8
[M+HCOO]-	623.23337	255.3
[M+CH3COO]-	637.24902	248.2
[M+Na-2H]-	599.20984	240.8
[M]+	578.23462	248.2
[M]-	578.23572	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.24245

243.1

[M+Na]+

601.22439

247.9

[M-H]-

577.22789

254.6

[M+NH4]+

596.26899

243.6

[M+K]+

617.19833

240.1

[M+H-H2O]+

561.23243

229.8

[M+HCOO]-

623.23337

255.3

[M+CH3COO]-

637.24902

248.2

[M+Na-2H]-

599.20984

240.8

[M]+

578.23462

248.2

[M]-

578.23572

248.2

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

539808-82-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe