CID 54705452

Schembl4334039

Structural Information

Molecular Formula
C20H14ClN3O5
SMILES
C1=CC(=CC(=C1)Cl)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)NC(=O)C4=CC=CO4
InChI
InChI=1S/C20H14ClN3O5/c21-13-4-1-3-12(9-13)10-24-7-6-23-11-14(17(25)18(26)16(23)20(24)28)22-19(27)15-5-2-8-29-15/h1-9,11,26H,10H2,(H,22,27)
InChIKey
QHSORZWCPNFZNU-UHFFFAOYSA-N
Compound name
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

411.0622 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.06948 193.0
[M+Na]+ 434.05142 205.0
[M-H]- 410.05492 202.4
[M+NH4]+ 429.09602 202.2
[M+K]+ 450.02536 199.4
[M+H-H2O]+ 394.05946 183.5
[M+HCOO]- 456.06040 210.0
[M+CH3COO]- 470.07605 203.9
[M+Na-2H]- 432.03687 196.2
[M]+ 411.06165 200.6
[M]- 411.06275 200.6
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