PubChemLite - Chembl4858511 (C20H21FN6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21FN6O3S/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

YXWWIIKCZJEAAF-UHFFFAOYSA-N

Compound name

N-[2-[[6-(4-fluoroanilino)-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]+	445.14528	200.3
[M+Na]+	467.12722	206.1
[M-H]-	443.13072	204.8
[M+NH4]+	462.17182	204.4
[M+K]+	483.10116	199.5
[M+H-H2O]+	427.13526	187.6
[M+HCOO]-	489.13620	215.7
[M+CH3COO]-	503.15185	236.0
[M+Na-2H]-	465.11267	202.7
[M]+	444.13745	202.3
[M]-	444.13855	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14528

200.3

[M+Na]+

467.12722

206.1

[M-H]-

443.13072

204.8

[M+NH4]+

462.17182

204.4

[M+K]+

483.10116

199.5

[M+H-H2O]+

427.13526

187.6

[M+HCOO]-

489.13620

215.7

[M+CH3COO]-

503.15185

236.0

[M+Na-2H]-

465.11267

202.7

[M]+

444.13745

202.3

[M]-

444.13855

202.3

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

Chembl4858511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe