CID 54707918

Schembl14129660

Structural Information

Molecular Formula
C19H16ClN3O6
SMILES
COC(=O)CNC(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H16ClN3O6/c1-29-14(24)8-21-18(27)13-10-22-5-6-23(9-11-3-2-4-12(20)7-11)19(28)15(22)17(26)16(13)25/h2-7,10,26H,8-9H2,1H3,(H,21,27)
InChIKey
LQTWBLHKQNNULW-UHFFFAOYSA-N
Compound name
methyl 2-[[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

417.07275 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.08003 190.6
[M+Na]+ 440.06197 200.6
[M-H]- 416.06547 195.3
[M+NH4]+ 435.10657 199.2
[M+K]+ 456.03591 195.6
[M+H-H2O]+ 400.07001 181.5
[M+HCOO]- 462.07095 205.0
[M+CH3COO]- 476.08660 224.5
[M+Na-2H]- 438.04742 193.0
[M]+ 417.07220 197.7
[M]- 417.07330 197.7
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