CID 149205919

Sevasemten

Structural Information

Molecular Formula

C₁₆H₁₁F₄N₅O₂

SMILES

C1=CC(=O)N(N=C1C2=CN=C(N=C2)OCC(F)(F)F)CC3=CC(=CN=C3)F

InChI

InChI=1S/C16H11F4N5O2/c17-12-3-10(4-21-7-12)8-25-14(26)2-1-13(24-25)11-5-22-15(23-6-11)27-9-16(18,19)20/h1-7H,8-9H2

InChIKey

XFPJKQRXBAFXNK-UHFFFAOYSA-N

Compound name

2-[(5-fluoro-3-pyridinyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 381.0849 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

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]+	382.092176	188.2
[M+Na]+	404.074118	199.5
[M-H]-	380.077624	186.8
[M+NH4]+	399.118723	192.6
[M+K]+	420.048058	191.5
[M+H-H2O]+	364.082160	172.2
[M+HCOO]-	426.083101	200.3
[M+CH3COO]-	440.098751	216.3
[M+Na-2H]-	402.059566	192.7
[M]+	381.08435142	186.2
[M]-	381.08544858	186.2

Literature stripe

literature stripe

Patent stripe

patents stripe