CID 54705361

Schembl14129797

Structural Information

Molecular Formula
C21H21FN2O5
SMILES
CC(C)(COC)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H21FN2O5/c1-21(2,12-29-3)19(27)15-11-23-8-9-24(10-13-4-6-14(22)7-5-13)20(28)16(23)18(26)17(15)25/h4-9,11,26H,10,12H2,1-3H3
InChIKey
AFECADCZVJTEIY-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

400.14346 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15074 194.1
[M+Na]+ 423.13268 203.9
[M-H]- 399.13618 197.3
[M+NH4]+ 418.17728 202.9
[M+K]+ 439.10662 199.0
[M+H-H2O]+ 383.14072 183.7
[M+HCOO]- 445.14166 209.0
[M+CH3COO]- 459.15731 223.3
[M+Na-2H]- 421.11813 196.3
[M]+ 400.14291 198.5
[M]- 400.14401 198.5
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