PubChemLite - Chembl4878950 (C20H21IN6O3S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC=N1)C(=O)NCCNC2=CC(=NC(=N2)S(=O)C)NC3=CC=C(C=C3)I

InChI

InChI=1S/C20H21IN6O3S/c1-30-19-15(4-3-9-24-19)18(28)23-11-10-22-16-12-17(27-20(26-16)31(2)29)25-14-7-5-13(21)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H2,22,25,26,27)

InChIKey

QXGOKOHSRYHFDU-UHFFFAOYSA-N

Compound name

N-[2-[[6-(4-iodoanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide

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]+	553.05135	215.6
[M+Na]+	575.03329	213.8
[M-H]-	551.03679	213.9
[M+NH4]+	570.07789	215.4
[M+K]+	591.00723	213.6
[M+H-H2O]+	535.04133	200.1
[M+HCOO]-	597.04227	226.6
[M+CH3COO]-	611.05792	241.3
[M+Na-2H]-	573.01874	206.3
[M]+	552.04352	215.4
[M]-	552.04462	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.05135

215.6

[M+Na]+

575.03329

213.8

[M-H]-

551.03679

213.9

[M+NH4]+

570.07789

215.4

[M+K]+

591.00723

213.6

[M+H-H2O]+

535.04133

200.1

[M+HCOO]-

597.04227

226.6

[M+CH3COO]-

611.05792

241.3

[M+Na-2H]-

573.01874

206.3

[M]+

552.04352

215.4

[M]-

552.04462

215.4

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

Chembl4878950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe