CID 54705381

Schembl14129835

Structural Information

Molecular Formula
C20H19ClN2O5
SMILES
CC(C)(CO)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C20H19ClN2O5/c1-20(2,11-24)18(27)14-10-22-6-7-23(9-12-4-3-5-13(21)8-12)19(28)15(22)17(26)16(14)25/h3-8,10,24,26H,9,11H2,1-2H3
InChIKey
ABMIEYCJZUYVOQ-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(3-hydroxy-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

402.09824 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10552 191.2
[M+Na]+ 425.08746 201.7
[M-H]- 401.09096 194.6
[M+NH4]+ 420.13206 200.3
[M+K]+ 441.06140 195.5
[M+H-H2O]+ 385.09550 183.0
[M+HCOO]- 447.09644 201.6
[M+CH3COO]- 461.11209 219.1
[M+Na-2H]- 423.07291 193.9
[M]+ 402.09769 197.0
[M]- 402.09879 197.0
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.