CID 54705398

Schembl14129672

Structural Information

Molecular Formula
C20H20ClFN2O4
SMILES
CC(C)(C)C(=O)C1=CN2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C20H20ClFN2O4/c1-20(2,3)18(27)12-10-23-6-7-24(19(28)15(23)17(26)16(12)25)9-11-4-5-14(22)13(21)8-11/h4-5,8,10,26H,6-7,9H2,1-3H3
InChIKey
VPYCXQISSZNTST-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-7-(2,2-dimethylpropanoyl)-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

406.10956 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11684 193.1
[M+Na]+ 429.09878 203.4
[M-H]- 405.10228 196.0
[M+NH4]+ 424.14338 203.0
[M+K]+ 445.07272 197.0
[M+H-H2O]+ 389.10682 184.2
[M+HCOO]- 451.10776 200.9
[M+CH3COO]- 465.12341 223.0
[M+Na-2H]- 427.08423 192.8
[M]+ 406.10901 195.7
[M]- 406.11011 195.7
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

patents stripe