PubChemLite - Chembl4874817 (C23H25F2N7O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)NC2=CC=C(C=C2)N3CCOCC3)NCCNC(=O)C4=C(C=C(C=N4)F)F

InChI

InChI=1S/C23H25F2N7O2S/c1-35-23-30-19(26-6-7-27-22(33)21-18(25)12-15(24)14-28-21)13-20(31-23)29-16-2-4-17(5-3-16)32-8-10-34-11-9-32/h2-5,12-14H,6-11H2,1H3,(H,27,33)(H2,26,29,30,31)

InChIKey

MWLXXTGPOAYFGF-UHFFFAOYSA-N

Compound name

3,5-difluoro-N-[2-[[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]ethyl]pyridine-2-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]+	502.18312	215.6
[M+Na]+	524.16506	220.2
[M-H]-	500.16856	220.1
[M+NH4]+	519.20966	214.5
[M+K]+	540.13900	212.4
[M+H-H2O]+	484.17310	200.5
[M+HCOO]-	546.17404	224.6
[M+CH3COO]-	560.18969	220.0
[M+Na-2H]-	522.15051	216.4
[M]+	501.17529	212.5
[M]-	501.17639	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18312

215.6

[M+Na]+

524.16506

220.2

[M-H]-

500.16856

220.1

[M+NH4]+

519.20966

214.5

[M+K]+

540.13900

212.4

[M+H-H2O]+

484.17310

200.5

[M+HCOO]-

546.17404

224.6

[M+CH3COO]-

560.18969

220.0

[M+Na-2H]-

522.15051

216.4

[M]+

501.17529

212.5

[M]-

501.17639

212.5

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

Chembl4874817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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