CID 54683379

Schembl4326128

Structural Information

Molecular Formula
C20H16FN3O5S
SMILES
COC(=O)C1=C(C=CC(=C1)F)CN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4
InChI
InChI=1S/C20H16FN3O5S/c1-29-20(28)13-8-12(21)3-2-11(13)9-24-6-5-23-10-14(18-22-4-7-30-18)16(25)17(26)15(23)19(24)27/h2-4,7-8,10,26H,5-6,9H2,1H3
InChIKey
YIFAMMDZURBDJF-UHFFFAOYSA-N
Compound name
methyl 5-fluoro-2-[[9-hydroxy-1,8-dioxo-7-(1,3-thiazol-2-yl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

429.07947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08675 198.1
[M+Na]+ 452.06869 208.1
[M-H]- 428.07219 203.4
[M+NH4]+ 447.11329 206.5
[M+K]+ 468.04263 201.9
[M+H-H2O]+ 412.07673 188.2
[M+HCOO]- 474.07767 208.4
[M+CH3COO]- 488.09332 206.7
[M+Na-2H]- 450.05414 194.9
[M]+ 429.07892 201.7
[M]- 429.08002 201.7
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.