PubChemLite - Chembl136207 (C23H20FN5O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C(=C\C(=O)NC)/C2=NN3C(=NC(=C3C4=CC=C(C=C4)F)N)C=C2

InChI

InChI=1S/C23H20FN5O/c1-14-3-5-15(6-4-14)18(13-21(30)26-2)19-11-12-20-27-23(25)22(29(20)28-19)16-7-9-17(24)10-8-16/h3-13H,25H2,1-2H3,(H,26,30)/b18-13+

InChIKey

ZCBORQFKRDJOPV-QGOAFFKASA-N

Compound name

(E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-N-methyl-3-(4-methylphenyl)prop-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]+	402.17248	197.9
[M+Na]+	424.15442	206.7
[M-H]-	400.15792	204.1
[M+NH4]+	419.19902	206.6
[M+K]+	440.12836	198.6
[M+H-H2O]+	384.16246	185.8
[M+HCOO]-	446.16340	217.2
[M+CH3COO]-	460.17905	206.6
[M+Na-2H]-	422.13987	198.7
[M]+	401.16465	197.4
[M]-	401.16575	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.17248

197.9

[M+Na]+

424.15442

206.7

[M-H]-

400.15792

204.1

[M+NH4]+

419.19902

206.6

[M+K]+

440.12836

198.6

[M+H-H2O]+

384.16246

185.8

[M+HCOO]-

446.16340

217.2

[M+CH3COO]-

460.17905

206.6

[M+Na-2H]-

422.13987

198.7

[M]+

401.16465

197.4

[M]-

401.16575

197.4

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

Chembl136207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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