CID 54683427

Schembl4324019

Structural Information

Molecular Formula
C20H20ClN3O4
SMILES
CCN(CC)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C20H20ClN3O4/c1-3-22(4-2)19(27)15-12-23-8-9-24(11-13-6-5-7-14(21)10-13)20(28)16(23)18(26)17(15)25/h5-10,12,26H,3-4,11H2,1-2H3
InChIKey
QDDGNMOLVQHFNL-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-N,N-diethyl-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

401.11423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12151 191.6
[M+Na]+ 424.10345 201.8
[M-H]- 400.10695 197.4
[M+NH4]+ 419.14805 201.9
[M+K]+ 440.07739 196.2
[M+H-H2O]+ 384.11149 182.2
[M+HCOO]- 446.11243 206.6
[M+CH3COO]- 460.12808 226.2
[M+Na-2H]- 422.08890 193.4
[M]+ 401.11368 198.8
[M]- 401.11478 198.8
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.