CID 54705309

Schembl14129907

Structural Information

Molecular Formula
C21H15ClN4O4
SMILES
C1=CC=NC(=C1)C(=O)NC2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H15ClN4O4/c22-14-5-3-4-13(10-14)11-26-9-8-25-12-16(18(27)19(28)17(25)21(26)30)24-20(29)15-6-1-2-7-23-15/h1-10,12,28H,11H2,(H,24,29)
InChIKey
MNQMIXKYYCFAQQ-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

422.0782 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08548 196.9
[M+Na]+ 445.06742 207.5
[M-H]- 421.07092 203.1
[M+NH4]+ 440.11202 203.4
[M+K]+ 461.04136 199.7
[M+H-H2O]+ 405.07546 185.4
[M+HCOO]- 467.07640 210.6
[M+CH3COO]- 481.09205 205.8
[M+Na-2H]- 443.05287 201.3
[M]+ 422.07765 200.8
[M]- 422.07875 200.8
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

patents stripe