PubChemLite - Chembl4879374 (C20H21BrN6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21BrN6O3S/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

KINFFJSIKAMKHL-UHFFFAOYSA-N

Compound name

N-[2-[[6-(4-bromoanilino)-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]+	505.06520	191.9
[M+Na]+	527.04714	199.8
[M-H]-	503.05064	199.8
[M+NH4]+	522.09174	198.0
[M+K]+	543.02108	185.8
[M+H-H2O]+	487.05518	186.6
[M+HCOO]-	549.05612	206.3
[M+CH3COO]-	563.07177	239.6
[M+Na-2H]-	525.03259	197.0
[M]+	504.05737	213.0
[M]-	504.05847	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.06520

191.9

[M+Na]+

527.04714

199.8

[M-H]-

503.05064

199.8

[M+NH4]+

522.09174

198.0

[M+K]+

543.02108

185.8

[M+H-H2O]+

487.05518

186.6

[M+HCOO]-

549.05612

206.3

[M+CH3COO]-

563.07177

239.6

[M+Na-2H]-

525.03259

197.0

[M]+

504.05737

213.0

[M]-

504.05847

213.0

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

Chembl4879374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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