174227-14-6 (C25H25N5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H25N5O5S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)30-21-20(35-19-9-6-5-8-18(19)34-4)24(31)29-23(28-21)22-26-14-7-15-27-22/h5-15H,1-4H3,(H2,28,29,30,31)

InChIKey

REEANFGHAAWSIZ-UHFFFAOYSA-N

Compound name

4-tert-butyl-N-[5-(2-methoxyphenoxy)-6-oxo-2-pyrimidin-2-yl-1H-pyrimidin-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]+	508.16493	223.1
[M+Na]+	530.14687	230.5
[M-H]-	506.15037	229.9
[M+NH4]+	525.19147	222.8
[M+K]+	546.12081	223.2
[M+H-H2O]+	490.15491	210.6
[M+HCOO]-	552.15585	233.2
[M+CH3COO]-	566.17150	238.7
[M+Na-2H]-	528.13232	227.8
[M]+	507.15710	226.8
[M]-	507.15820	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.16493

223.1

[M+Na]+

530.14687

230.5

[M-H]-

506.15037

229.9

[M+NH4]+

525.19147

222.8

[M+K]+

546.12081

223.2

[M+H-H2O]+

490.15491

210.6

[M+HCOO]-

552.15585

233.2

[M+CH3COO]-

566.17150

238.7

[M+Na-2H]-

528.13232

227.8

[M]+

507.15710

226.8

[M]-

507.15820

226.8

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

174227-14-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe