CID 479522

Chembl105635

Structural Information

Molecular Formula
C20H17F3N4O3
SMILES
CN1CCN(CC1)C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C20H17F3N4O3/c1-25-4-6-26(7-5-25)18-16(23)10-27-17(24-18)13(9-14(19(27)28)20(29)30)12-3-2-11(21)8-15(12)22/h2-3,8-10H,4-7H2,1H3,(H,29,30)
InChIKey
GWNOHDDKDFIPMG-UHFFFAOYSA-N
Compound name
9-(2,4-difluorophenyl)-3-fluoro-2-(4-methylpiperazin-1-yl)-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

418.12527 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13255 202.1
[M+Na]+ 441.11449 212.3
[M-H]- 417.11799 202.7
[M+NH4]+ 436.15909 206.9
[M+K]+ 457.08843 204.0
[M+H-H2O]+ 401.12253 187.2
[M+HCOO]- 463.12347 210.2
[M+CH3COO]- 477.13912 208.6
[M+Na-2H]- 439.09994 199.8
[M]+ 418.12472 197.4
[M]- 418.12582 197.4
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