CID 54705421

Schembl14129833

Structural Information

Molecular Formula
C18H15ClN2O4
SMILES
CCC(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H15ClN2O4/c1-2-14(22)13-10-20-6-7-21(9-11-4-3-5-12(19)8-11)18(25)15(20)17(24)16(13)23/h3-8,10,24H,2,9H2,1H3
InChIKey
ZNXIJMAVEWWXIR-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-propanoylpyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

358.07202 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07930 178.7
[M+Na]+ 381.06124 190.6
[M-H]- 357.06474 183.3
[M+NH4]+ 376.10584 190.3
[M+K]+ 397.03518 183.9
[M+H-H2O]+ 341.06928 170.0
[M+HCOO]- 403.07022 192.7
[M+CH3COO]- 417.08587 212.7
[M+Na-2H]- 379.04669 181.5
[M]+ 358.07147 184.6
[M]- 358.07257 184.6
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