PubChemLite - 539808-71-4 (C28H28Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)C(C)(C)C

InChI

InChI=1S/C28H28Cl2N4O2S/c1-18-7-5-6-8-24(18)34-25(16-36-21-12-9-19(10-13-21)28(2,3)4)32-33-27(34)37-17-26(35)31-20-11-14-22(29)23(30)15-20/h5-15H,16-17H2,1-4H3,(H,31,35)

InChIKey

RGEDPHNWBSQUKZ-UHFFFAOYSA-N

Compound name

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)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]+	555.13828	233.1
[M+Na]+	577.12022	241.5
[M-H]-	553.12372	242.0
[M+NH4]+	572.16482	237.5
[M+K]+	593.09416	232.7
[M+H-H2O]+	537.12826	222.1
[M+HCOO]-	599.12920	236.5
[M+CH3COO]-	613.14485	239.4
[M+Na-2H]-	575.10567	229.1
[M]+	554.13045	242.1
[M]-	554.13155	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.13828

233.1

[M+Na]+

577.12022

241.5

[M-H]-

553.12372

242.0

[M+NH4]+

572.16482

237.5

[M+K]+

593.09416

232.7

[M+H-H2O]+

537.12826

222.1

[M+HCOO]-

599.12920

236.5

[M+CH3COO]-

613.14485

239.4

[M+Na-2H]-

575.10567

229.1

[M]+

554.13045

242.1

[M]-

554.13155

242.1

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

539808-71-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe