PubChemLite - Chembl4877161 (C20H21ClN6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21ClN6O3S/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

CFBGLUFMJVGARP-UHFFFAOYSA-N

Compound name

N-[2-[[6-(4-chloroanilino)-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]+	461.11571	202.4
[M+Na]+	483.09765	208.7
[M-H]-	459.10115	208.3
[M+NH4]+	478.14225	206.9
[M+K]+	499.07159	201.7
[M+H-H2O]+	443.10569	191.5
[M+HCOO]-	505.10663	214.4
[M+CH3COO]-	519.12228	236.8
[M+Na-2H]-	481.08310	205.1
[M]+	460.10788	207.7
[M]-	460.10898	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11571

202.4

[M+Na]+

483.09765

208.7

[M-H]-

459.10115

208.3

[M+NH4]+

478.14225

206.9

[M+K]+

499.07159

201.7

[M+H-H2O]+

443.10569

191.5

[M+HCOO]-

505.10663

214.4

[M+CH3COO]-

519.12228

236.8

[M+Na-2H]-

481.08310

205.1

[M]+

460.10788

207.7

[M]-

460.10898

207.7

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

Chembl4877161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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