CID 479516

Chembl316544

Structural Information

Molecular Formula
C19H15F3N4O3
SMILES
C1CN(CC1N)C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C19H15F3N4O3/c20-9-1-2-11(14(21)5-9)12-6-13(19(28)29)18(27)26-8-15(22)17(24-16(12)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)
InChIKey
ZEYDZCQGVDRVIP-UHFFFAOYSA-N
Compound name
2-(3-aminopyrrolidin-1-yl)-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

404.10962 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11690 193.4
[M+Na]+ 427.09884 204.1
[M-H]- 403.10234 196.1
[M+NH4]+ 422.14344 202.0
[M+K]+ 443.07278 196.5
[M+H-H2O]+ 387.10688 180.9
[M+HCOO]- 449.10782 206.4
[M+CH3COO]- 463.12347 201.7
[M+Na-2H]- 425.08429 189.9
[M]+ 404.10907 189.0
[M]- 404.11017 189.0
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