CID 54683329

Schembl14129696

Structural Information

Molecular Formula
C22H22ClFN2O4
SMILES
CC(C)(C)C(=O)C1=CN2C=CN(C(=O)C2=C(C1=O)O)CCCC3=C(C=CC=C3Cl)F
InChI
InChI=1S/C22H22ClFN2O4/c1-22(2,3)20(29)14-12-26-11-10-25(21(30)17(26)19(28)18(14)27)9-5-6-13-15(23)7-4-8-16(13)24/h4,7-8,10-12,28H,5-6,9H2,1-3H3
InChIKey
GYJGUWQGAJZPQF-UHFFFAOYSA-N
Compound name
2-[3-(2-chloro-6-fluorophenyl)propyl]-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

5
Patents

432.1252 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13248 200.8
[M+Na]+ 455.11442 212.1
[M-H]- 431.11792 204.1
[M+NH4]+ 450.15902 209.8
[M+K]+ 471.08836 205.0
[M+H-H2O]+ 415.12246 191.2
[M+HCOO]- 477.12340 210.7
[M+CH3COO]- 491.13905 228.1
[M+Na-2H]- 453.09987 201.3
[M]+ 432.12465 206.9
[M]- 432.12575 206.9
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