CID 54705319

Schembl4332683

Structural Information

Molecular Formula
C20H18ClN3O5
SMILES
C1COCCN1C(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H18ClN3O5/c21-14-3-1-2-13(10-14)11-24-5-4-23-12-15(17(25)18(26)16(23)20(24)28)19(27)22-6-8-29-9-7-22/h1-5,10,12,26H,6-9,11H2
InChIKey
SOEUJWAENZDYKK-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(morpholine-4-carbonyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

415.0935 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10078 195.4
[M+Na]+ 438.08272 204.5
[M-H]- 414.08622 201.4
[M+NH4]+ 433.12732 201.0
[M+K]+ 454.05666 199.1
[M+H-H2O]+ 398.09076 183.9
[M+HCOO]- 460.09170 203.4
[M+CH3COO]- 474.10735 203.7
[M+Na-2H]- 436.06817 197.0
[M]+ 415.09295 197.5
[M]- 415.09405 197.5
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