PubChemLite - Chembl4848631 (C20H20ClFN6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H20ClFN6O3S/c1-31-19-13(4-3-7-25-19)18(29)24-9-8-23-16-11-17(28-20(27-16)32(2)30)26-15-6-5-12(22)10-14(15)21/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28)

InChIKey

XZNLBDQUWHNNSO-UHFFFAOYSA-N

Compound name

N-[2-[[6-(2-chloro-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]+	479.10631	205.4
[M+Na]+	501.08825	212.6
[M-H]-	477.09175	210.3
[M+NH4]+	496.13285	209.4
[M+K]+	517.06219	205.1
[M+H-H2O]+	461.09629	193.7
[M+HCOO]-	523.09723	216.4
[M+CH3COO]-	537.11288	240.6
[M+Na-2H]-	499.07370	206.9
[M]+	478.09848	210.3
[M]-	478.09958	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.10631

205.4

[M+Na]+

501.08825

212.6

[M-H]-

477.09175

210.3

[M+NH4]+

496.13285

209.4

[M+K]+

517.06219

205.1

[M+H-H2O]+

461.09629

193.7

[M+HCOO]-

523.09723

216.4

[M+CH3COO]-

537.11288

240.6

[M+Na-2H]-

499.07370

206.9

[M]+

478.09848

210.3

[M]-

478.09958

210.3

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

Chembl4848631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe