CID 54683592

Schembl14129658

Structural Information

Molecular Formula
C22H17ClN2O4
SMILES
COC1=CC=CC=C1C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H17ClN2O4/c1-29-18-8-3-2-7-16(18)17-13-24-9-10-25(12-14-5-4-6-15(23)11-14)22(28)19(24)21(27)20(17)26/h2-11,13,27H,12H2,1H3
InChIKey
IPGMWQKZWSYFAK-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(2-methoxyphenyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

408.08768 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09496 195.5
[M+Na]+ 431.07690 207.5
[M-H]- 407.08040 203.2
[M+NH4]+ 426.12150 204.7
[M+K]+ 447.05084 199.9
[M+H-H2O]+ 391.08494 184.5
[M+HCOO]- 453.08588 209.9
[M+CH3COO]- 467.10153 205.6
[M+Na-2H]- 429.06235 198.6
[M]+ 408.08713 201.6
[M]- 408.08823 201.6
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.