CID 54683299

Schembl4324221

Structural Information

Molecular Formula
C20H20ClN3O4
SMILES
CCCCNC(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C20H20ClN3O4/c1-2-3-7-22-19(27)15-12-23-8-9-24(11-13-5-4-6-14(21)10-13)20(28)16(23)18(26)17(15)25/h4-6,8-10,12,26H,2-3,7,11H2,1H3,(H,22,27)
InChIKey
ORXJNMFAVJKXIX-UHFFFAOYSA-N
Compound name
N-butyl-2-[(3-chlorophenyl)methyl]-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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12151 192.6
[M+Na]+ 424.10345 202.6
[M-H]- 400.10695 196.8
[M+NH4]+ 419.14805 202.2
[M+K]+ 440.07739 195.7
[M+H-H2O]+ 384.11149 183.2
[M+HCOO]- 446.11243 207.0
[M+CH3COO]- 460.12808 223.1
[M+Na-2H]- 422.08890 194.9
[M]+ 401.11368 198.4
[M]- 401.11478 198.4
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