CID 54683553

Schembl4331016

Structural Information

Molecular Formula
C22H16FN3O4
SMILES
C1=CC=C(C=C1)C(=O)NC2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C22H16FN3O4/c23-16-8-6-14(7-9-16)12-26-11-10-25-13-17(19(27)20(28)18(25)22(26)30)24-21(29)15-4-2-1-3-5-15/h1-11,13,28H,12H2,(H,24,29)
InChIKey
NJPFMKWBELSQJA-UHFFFAOYSA-N
Compound name
N-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

405.1125 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11978 195.1
[M+Na]+ 428.10172 204.6
[M-H]- 404.10522 201.3
[M+NH4]+ 423.14632 202.6
[M+K]+ 444.07566 197.6
[M+H-H2O]+ 388.10976 182.6
[M+HCOO]- 450.11070 213.2
[M+CH3COO]- 464.12635 204.0
[M+Na-2H]- 426.08717 198.5
[M]+ 405.11195 195.4
[M]- 405.11305 195.4
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