CID 54705439

Schembl4324086

Structural Information

Molecular Formula
C18H17ClFN3O4
SMILES
CN(C)C(=O)C1=CN2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C18H17ClFN3O4/c1-21(2)17(26)11-9-22-5-6-23(18(27)14(22)16(25)15(11)24)8-10-3-4-13(20)12(19)7-10/h3-4,7,9,25H,5-6,8H2,1-2H3
InChIKey
LJTDLKYPTPBXCW-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

393.08917 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09645 187.0
[M+Na]+ 416.07839 197.1
[M-H]- 392.08189 191.3
[M+NH4]+ 411.12299 197.6
[M+K]+ 432.05233 191.9
[M+H-H2O]+ 376.08643 177.5
[M+HCOO]- 438.08737 198.8
[M+CH3COO]- 452.10302 225.1
[M+Na-2H]- 414.06384 186.7
[M]+ 393.08862 190.1
[M]- 393.08972 190.1
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