CID 149205919

Edg-5506

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

No literature data available for this compound.

Patent stripe

patents stripe