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-fluoropyridin-3-yl)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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.09218 188.2
[M+Na]+ 404.07412 199.5
[M-H]- 380.07762 186.8
[M+NH4]+ 399.11872 192.6
[M+K]+ 420.04806 191.5
[M+H-H2O]+ 364.08216 172.2
[M+HCOO]- 426.08310 200.3
[M+CH3COO]- 440.09875 216.3
[M+Na-2H]- 402.05957 192.7
[M]+ 381.08435 186.2
[M]- 381.08545 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe