CID 54683311

Schembl4320660

Structural Information

Molecular Formula
C20H18FN3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CCCC4=CC(=CC=C4)F
InChI
InChI=1S/C20H18FN3O3S/c21-14-5-1-3-13(11-14)4-2-7-23-8-9-24-12-15(19-22-6-10-28-19)17(25)18(26)16(24)20(23)27/h1,3,5-6,10-12,26H,2,4,7-9H2
InChIKey
PHDRCVQWDJKLQX-UHFFFAOYSA-N
Compound name
2-[3-(3-fluorophenyl)propyl]-9-hydroxy-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

399.1053 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11258 192.8
[M+Na]+ 422.09452 202.9
[M-H]- 398.09802 197.6
[M+NH4]+ 417.13912 202.7
[M+K]+ 438.06846 195.0
[M+H-H2O]+ 382.10256 182.6
[M+HCOO]- 444.10350 203.7
[M+CH3COO]- 458.11915 201.6
[M+Na-2H]- 420.07997 190.6
[M]+ 399.10475 194.5
[M]- 399.10585 194.5
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