CID 54683472

Schembl14129820

Structural Information

Molecular Formula
C21H14Cl2N2O3
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H14Cl2N2O3/c22-15-6-4-14(5-7-15)17-12-24-8-9-25(11-13-2-1-3-16(23)10-13)21(28)18(24)20(27)19(17)26/h1-10,12,27H,11H2
InChIKey
TVXQOMQHZDKDAB-UHFFFAOYSA-N
Compound name
7-(4-chlorophenyl)-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

6
Patents

412.03815 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.04543 192.6
[M+Na]+ 435.02737 205.6
[M-H]- 411.03087 199.5
[M+NH4]+ 430.07197 202.3
[M+K]+ 451.00131 196.7
[M+H-H2O]+ 395.03541 182.4
[M+HCOO]- 457.03635 202.1
[M+CH3COO]- 471.05200 202.6
[M+Na-2H]- 433.01282 195.5
[M]+ 412.03760 198.4
[M]- 412.03870 198.4
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