CID 479521

Chembl104272

Structural Information

Molecular Formula
C20H18F2N4O3
SMILES
CN1CCN(CC1)C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H18F2N4O3/c1-24-6-8-25(9-7-24)18-16(22)11-26-17(23-18)14(10-15(19(26)27)20(28)29)12-2-4-13(21)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,28,29)
InChIKey
WJPGDZAPXIQBQZ-UHFFFAOYSA-N
Compound name
3-fluoro-9-(4-fluorophenyl)-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

400.1347 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14198 197.8
[M+Na]+ 423.12392 207.1
[M-H]- 399.12742 199.4
[M+NH4]+ 418.16852 203.2
[M+K]+ 439.09786 199.3
[M+H-H2O]+ 383.13196 183.7
[M+HCOO]- 445.13290 207.1
[M+CH3COO]- 459.14855 204.7
[M+Na-2H]- 421.10937 197.0
[M]+ 400.13415 193.7
[M]- 400.13525 193.7
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