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

literature stripe

Patent stripe

patents stripe