CID 54683638

Schembl14129901

Structural Information

Molecular Formula
C16H13ClN2O4
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)CO
InChI
InChI=1S/C16H13ClN2O4/c17-12-3-1-2-10(6-12)7-19-5-4-18-8-11(9-20)14(21)15(22)13(18)16(19)23/h1-6,8,20,22H,7,9H2
InChIKey
FXJGQJFASVIZIR-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(hydroxymethyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

332.0564 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06368 171.7
[M+Na]+ 355.04562 184.2
[M-H]- 331.04912 175.3
[M+NH4]+ 350.09022 184.0
[M+K]+ 371.01956 177.1
[M+H-H2O]+ 315.05366 163.6
[M+HCOO]- 377.05460 185.8
[M+CH3COO]- 391.07025 204.4
[M+Na-2H]- 353.03107 176.3
[M]+ 332.05585 176.5
[M]- 332.05695 176.5
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

No patent data available for this compound.