CID 54683635

Schembl14129671

Structural Information

Molecular Formula
C20H18ClFN2O4
SMILES
CC(C)(C)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C20H18ClFN2O4/c1-20(2,3)18(27)12-10-23-6-7-24(19(28)15(23)17(26)16(12)25)9-11-4-5-14(22)13(21)8-11/h4-8,10,26H,9H2,1-3H3
InChIKey
KURKFQXLIIDVFL-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-7-(2,2-dimethylpropanoyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

404.0939 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10118 191.6
[M+Na]+ 427.08312 203.9
[M-H]- 403.08662 195.3
[M+NH4]+ 422.12772 201.8
[M+K]+ 443.05706 197.1
[M+H-H2O]+ 387.09116 182.5
[M+HCOO]- 449.09210 202.3
[M+CH3COO]- 463.10775 222.3
[M+Na-2H]- 425.06857 193.2
[M]+ 404.09335 197.1
[M]- 404.09445 197.1
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