CID 54683332

Schembl4315384

Structural Information

Molecular Formula
C17H12Cl2N2O5
SMILES
COC(=O)C1=CN(C(=O)C2=C(C(=O)C=CN12)O)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H12Cl2N2O5/c1-26-17(25)12-8-20(7-9-2-3-10(18)11(19)6-9)16(24)14-15(23)13(22)4-5-21(12)14/h2-6,8,23H,7H2,1H3
InChIKey
ALNVIOLDFXPHSU-UHFFFAOYSA-N
Compound name
methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

394.01233 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.01961 180.3
[M+Na]+ 417.00155 193.6
[M-H]- 393.00505 185.0
[M+NH4]+ 412.04615 191.4
[M+K]+ 432.97549 187.3
[M+H-H2O]+ 377.00959 172.7
[M+HCOO]- 439.01053 190.0
[M+CH3COO]- 453.02618 216.7
[M+Na-2H]- 414.98700 182.7
[M]+ 394.01178 189.0
[M]- 394.01288 189.0
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.