CID 54705389

Schembl4331146

Structural Information

Molecular Formula
C18H16ClN3O5
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)C(=O)NCCO
InChI
InChI=1S/C18H16ClN3O5/c19-12-3-1-2-11(8-12)9-22-6-5-21-10-13(17(26)20-4-7-23)15(24)16(25)14(21)18(22)27/h1-3,5-6,8,10,23,25H,4,7,9H2,(H,20,26)
InChIKey
LDUZLQOYUXLCIS-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-N-(2-hydroxyethyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

389.07785 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08513 185.7
[M+Na]+ 412.06707 196.0
[M-H]- 388.07057 189.1
[M+NH4]+ 407.11167 195.0
[M+K]+ 428.04101 189.5
[M+H-H2O]+ 372.07511 177.1
[M+HCOO]- 434.07605 199.6
[M+CH3COO]- 448.09170 217.5
[M+Na-2H]- 410.05252 189.0
[M]+ 389.07730 190.6
[M]- 389.07840 190.6
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

patents stripe