CID 479523

Chembl107111

Structural Information

Molecular Formula
C19H14F3N3O4
SMILES
C1CN(CC1O)C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C19H14F3N3O4/c20-9-1-2-11(14(21)5-9)12-6-13(19(28)29)18(27)25-8-15(22)17(23-16(12)25)24-4-3-10(26)7-24/h1-2,5-6,8,10,26H,3-4,7H2,(H,28,29)
InChIKey
CSFZGNJQAYVMIZ-UHFFFAOYSA-N
Compound name
9-(2,4-difluorophenyl)-3-fluoro-2-(3-hydroxypyrrolidin-1-yl)-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

405.09363 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10091 192.0
[M+Na]+ 428.08285 202.9
[M-H]- 404.08635 193.9
[M+NH4]+ 423.12745 200.3
[M+K]+ 444.05679 195.5
[M+H-H2O]+ 388.09089 179.8
[M+HCOO]- 450.09183 203.2
[M+CH3COO]- 464.10748 200.2
[M+Na-2H]- 426.06830 188.5
[M]+ 405.09308 188.7
[M]- 405.09418 188.7
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

No patent data available for this compound.