CID 54705387

Schembl4331191

Structural Information

Molecular Formula
C20H16ClN3O5
SMILES
C1CN(CC1=O)C(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H16ClN3O5/c21-13-3-1-2-12(8-13)9-24-7-6-22-11-15(17(26)18(27)16(22)20(24)29)19(28)23-5-4-14(25)10-23/h1-3,6-8,11,27H,4-5,9-10H2
InChIKey
XBUOXWAQQXYOTE-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-(3-oxopyrrolidine-1-carbonyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

413.07785 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08513 193.6
[M+Na]+ 436.06707 204.3
[M-H]- 412.07057 200.1
[M+NH4]+ 431.11167 202.8
[M+K]+ 452.04101 197.5
[M+H-H2O]+ 396.07511 183.8
[M+HCOO]- 458.07605 205.0
[M+CH3COO]- 472.09170 203.0
[M+Na-2H]- 434.05252 192.2
[M]+ 413.07730 197.0
[M]- 413.07840 197.0
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