PubChemLite - Chembl424466 (C23H20FN5O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)/C=C(\C1=CC=C(C=C1)OC)/C2=NN3C(=NC(=C3C4=CC=C(C=C4)F)N)C=C2

InChI

InChI=1S/C23H20FN5O2/c1-26-21(30)13-18(14-5-9-17(31-2)10-6-14)19-11-12-20-27-23(25)22(29(20)28-19)15-3-7-16(24)8-4-15/h3-13H,25H2,1-2H3,(H,26,30)/b18-13+

InChIKey

JRGXHTROAQRLHB-QGOAFFKASA-N

Compound name

(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide

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]+	418.16738	200.4
[M+Na]+	440.14932	208.9
[M-H]-	416.15282	206.6
[M+NH4]+	435.19392	208.3
[M+K]+	456.12326	201.6
[M+H-H2O]+	400.15736	188.1
[M+HCOO]-	462.15830	219.9
[M+CH3COO]-	476.17395	208.9
[M+Na-2H]-	438.13477	201.4
[M]+	417.15955	201.2
[M]-	417.16065	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.16738

200.4

[M+Na]+

440.14932

208.9

[M-H]-

416.15282

206.6

[M+NH4]+

435.19392

208.3

[M+K]+

456.12326

201.6

[M+H-H2O]+

400.15736

188.1

[M+HCOO]-

462.15830

219.9

[M+CH3COO]-

476.17395

208.9

[M+Na-2H]-

438.13477

201.4

[M]+

417.15955

201.2

[M]-

417.16065

201.2

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

Chembl424466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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