PubChemLite - 1554458-53-5 (C27H24F5N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=CN=C3N2N=C(C=C3NCCC(F)(F)F)OC4=C(C(=C(C=C4)OC)F)F)C(=O)NC5CC5

InChI

InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)

InChIKey

WNEILUNVMHVMPH-UHFFFAOYSA-N

Compound name

N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

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]+	562.18721	226.9
[M+Na]+	584.16915	237.4
[M-H]-	560.17265	231.5
[M+NH4]+	579.21375	225.3
[M+K]+	600.14309	227.3
[M+H-H2O]+	544.17719	212.2
[M+HCOO]-	606.17813	240.9
[M+CH3COO]-	620.19378	257.8
[M+Na-2H]-	582.15460	225.0
[M]+	561.17938	229.9
[M]-	561.18048	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.18721

226.9

[M+Na]+

584.16915

237.4

[M-H]-

560.17265

231.5

[M+NH4]+

579.21375

225.3

[M+K]+

600.14309

227.3

[M+H-H2O]+

544.17719

212.2

[M+HCOO]-

606.17813

240.9

[M+CH3COO]-

620.19378

257.8

[M+Na-2H]-

582.15460

225.0

[M]+

561.17938

229.9

[M]-

561.18048

229.9

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

1554458-53-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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