CID 54683627

Schembl4324106

Structural Information

Molecular Formula
C17H13ClN2O4
SMILES
CC(=O)C1=CN(C(=O)C2=C(C(=O)C=CN12)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN2O4/c1-10(21)13-9-19(8-11-3-2-4-12(18)7-11)17(24)15-16(23)14(22)5-6-20(13)15/h2-7,9,23H,8H2,1H3
InChIKey
KRLITAVXSIOZND-UHFFFAOYSA-N
Compound name
4-acetyl-2-[(3-chlorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

344.0564 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06368 174.1
[M+Na]+ 367.04562 186.4
[M-H]- 343.04912 178.9
[M+NH4]+ 362.09022 186.3
[M+K]+ 383.01956 180.0
[M+H-H2O]+ 327.05366 165.6
[M+HCOO]- 389.05460 188.5
[M+CH3COO]- 403.07025 209.8
[M+Na-2H]- 365.03107 177.5
[M]+ 344.05585 179.7
[M]- 344.05695 179.7
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