CID 54705402

Schembl14129839

Structural Information

Molecular Formula
C21H20ClFN2O5
SMILES
CC(C)(C)C(=O)C1=CN2C(=CN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)CO
InChI
InChI=1S/C21H20ClFN2O5/c1-21(2,3)19(29)13-9-25-12(10-26)8-24(20(30)16(25)18(28)17(13)27)7-11-4-5-15(23)14(22)6-11/h4-6,8-9,26,28H,7,10H2,1-3H3
InChIKey
APWHTULPYVTIFE-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-7-(2,2-dimethylpropanoyl)-9-hydroxy-4-(hydroxymethyl)pyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

434.1045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.11178 199.0
[M+Na]+ 457.09372 210.8
[M-H]- 433.09722 201.6
[M+NH4]+ 452.13832 207.4
[M+K]+ 473.06766 204.2
[M+H-H2O]+ 417.10176 190.1
[M+HCOO]- 479.10270 207.9
[M+CH3COO]- 493.11835 226.7
[M+Na-2H]- 455.07917 199.1
[M]+ 434.10395 204.8
[M]- 434.10505 204.8
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

No patent data available for this compound.