PubChemLite - Chembl4847109 (C20H20F2N6O3S)

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)F

InChI

InChI=1S/C20H20F2N6O3S/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)26-12-5-6-14(21)15(22)10-12/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28)

InChIKey

CZFXLKPABHNVFY-UHFFFAOYSA-N

Compound name

N-[2-[[6-(3,4-difluoroanilino)-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]+	463.13585	203.8
[M+Na]+	485.11779	210.5
[M-H]-	461.12129	207.3
[M+NH4]+	480.16239	207.4
[M+K]+	501.09173	203.4
[M+H-H2O]+	445.12583	190.3
[M+HCOO]-	507.12677	218.1
[M+CH3COO]-	521.14242	239.9
[M+Na-2H]-	483.10324	204.9
[M]+	462.12802	205.3
[M]-	462.12912	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.13585

203.8

[M+Na]+

485.11779

210.5

[M-H]-

461.12129

207.3

[M+NH4]+

480.16239

207.4

[M+K]+

501.09173

203.4

[M+H-H2O]+

445.12583

190.3

[M+HCOO]-

507.12677

218.1

[M+CH3COO]-

521.14242

239.9

[M+Na-2H]-

483.10324

204.9

[M]+

462.12802

205.3

[M]-

462.12912

205.3

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

Chembl4847109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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