CID 54680886

Schembl4324042

Structural Information

Molecular Formula
C22H18Cl2N2O3
SMILES
C1C(N(C(=O)C2=C(C(=O)C=CN21)O)CC3=CC(=C(C=C3)Cl)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C22H18Cl2N2O3/c23-17-7-6-15(11-18(17)24)12-26-16(10-14-4-2-1-3-5-14)13-25-9-8-19(27)21(28)20(25)22(26)29/h1-9,11,16,28H,10,12-13H2
InChIKey
HSGWRPCJSRFWER-UHFFFAOYSA-N
Compound name
3-benzyl-2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

428.06946 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07674 198.6
[M+Na]+ 451.05868 209.2
[M-H]- 427.06218 204.5
[M+NH4]+ 446.10328 207.5
[M+K]+ 467.03262 200.4
[M+H-H2O]+ 411.06672 188.2
[M+HCOO]- 473.06766 205.0
[M+CH3COO]- 487.08331 207.1
[M+Na-2H]- 449.04413 199.0
[M]+ 428.06891 201.9
[M]- 428.07001 201.9
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