CID 54683327

Schembl4323594

Structural Information

Molecular Formula
C21H22ClN3O4
SMILES
CCCCN(C)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H22ClN3O4/c1-3-4-8-23(2)20(28)16-13-24-9-10-25(12-14-6-5-7-15(22)11-14)21(29)17(24)19(27)18(16)26/h5-7,9-11,13,27H,3-4,8,12H2,1-2H3
InChIKey
WLVNCVSBGHFSJF-UHFFFAOYSA-N
Compound name
N-butyl-2-[(3-chlorophenyl)methyl]-9-hydroxy-N-methyl-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

415.12988 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13716 196.2
[M+Na]+ 438.11910 205.9
[M-H]- 414.12260 201.7
[M+NH4]+ 433.16370 205.8
[M+K]+ 454.09304 200.1
[M+H-H2O]+ 398.12714 186.6
[M+HCOO]- 460.12808 210.8
[M+CH3COO]- 474.14373 229.1
[M+Na-2H]- 436.10455 197.4
[M]+ 415.12933 203.6
[M]- 415.13043 203.6
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.