CID 54683404

Schembl4328223

Structural Information

Molecular Formula
C20H18ClN3O4
SMILES
C1CCN(C1)C(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H18ClN3O4/c21-14-5-3-4-13(10-14)11-24-9-8-23-12-15(19(27)22-6-1-2-7-22)17(25)18(26)16(23)20(24)28/h3-5,8-10,12,26H,1-2,6-7,11H2
InChIKey
XSOPQZHODHICGQ-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(pyrrolidine-1-carbonyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

399.09857 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10585 191.9
[M+Na]+ 422.08779 201.8
[M-H]- 398.09129 198.0
[M+NH4]+ 417.13239 201.6
[M+K]+ 438.06173 194.6
[M+H-H2O]+ 382.09583 181.8
[M+HCOO]- 444.09677 203.0
[M+CH3COO]- 458.11242 201.1
[M+Na-2H]- 420.07324 190.9
[M]+ 399.09802 194.2
[M]- 399.09912 194.2
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