CID 57414498

2-hydroxy-4-oxo-1-(5-pyrimidinylmethyl)-3-[3-(trifluoromethyl)phenyl]-4h-pyrido[1,2-a]pyrimidinium

Structural Information

Molecular Formula
C20H14F3N4O2
SMILES
C1=CC2=[N+](C(=C(C(=O)N2C=C1)C3=CC(=CC=C3)C(F)(F)F)O)CC4=CN=CN=C4
InChI
InChI=1S/C20H13F3N4O2/c21-20(22,23)15-5-3-4-14(8-15)17-18(28)26-7-2-1-6-16(26)27(19(17)29)11-13-9-24-12-25-10-13/h1-10,12H,11H2/p+1
InChIKey
LHZOTJOOBRODLL-UHFFFAOYSA-O
Compound name
2-hydroxy-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

5809
Patents

399.10687 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11415 198.8
[M+Na]+ 422.09609 209.5
[M-H]- 398.09959 200.1
[M+NH4]+ 417.14069 203.9
[M+K]+ 438.07003 194.9
[M+H-H2O]+ 382.10413 186.4
[M+HCOO]- 444.10507 209.8
[M+CH3COO]- 458.12072 212.5
[M+Na-2H]- 420.08154 206.3
[M]+ 399.10632 194.9
[M]- 399.10742 194.9
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