PubChemLite - 4-tert-butyl-n-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide (C25H24ClN5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)Cl)OC4=CC=CC=C4OC

InChI

InChI=1S/C25H24ClN5O4S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)31-22-20(35-19-9-6-5-8-18(19)34-4)21(26)29-24(30-22)23-27-14-7-15-28-23/h5-15H,1-4H3,(H,29,30,31)

InChIKey

XKISWHVJIZSPSC-UHFFFAOYSA-N

Compound name

4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide

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]+	526.13108	225.2
[M+Na]+	548.11302	233.7
[M-H]-	524.11652	233.2
[M+NH4]+	543.15762	226.0
[M+K]+	564.08696	226.2
[M+H-H2O]+	508.12106	212.5
[M+HCOO]-	570.12200	232.0
[M+CH3COO]-	584.13765	242.3
[M+Na-2H]-	546.09847	229.5
[M]+	525.12325	232.3
[M]-	525.12435	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.13108

225.2

[M+Na]+

548.11302

233.7

[M-H]-

524.11652

233.2

[M+NH4]+

543.15762

226.0

[M+K]+

564.08696

226.2

[M+H-H2O]+

508.12106

212.5

[M+HCOO]-

570.12200

232.0

[M+CH3COO]-

584.13765

242.3

[M+Na-2H]-

546.09847

229.5

[M]+

525.12325

232.3

[M]-

525.12435

232.3

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

4-tert-butyl-n-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe