CID 54683419

Schembl14129822

Structural Information

Molecular Formula
C19H12ClFN4O3
SMILES
C1=CC(=C(C(=C1)Cl)F)CN2C=CN3C=C(C(=O)C(=C3C2=O)O)C4=NC=NC=C4
InChI
InChI=1S/C19H12ClFN4O3/c20-13-3-1-2-11(15(13)21)8-25-7-6-24-9-12(14-4-5-22-10-23-14)17(26)18(27)16(24)19(25)28/h1-7,9-10,27H,8H2
InChIKey
CQTWOKANEWUIJN-UHFFFAOYSA-N
Compound name
2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-7-pyrimidin-4-ylpyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.0582 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.06548 192.3
[M+Na]+ 421.04742 205.8
[M-H]- 397.05092 196.1
[M+NH4]+ 416.09202 199.0
[M+K]+ 437.02136 196.6
[M+H-H2O]+ 381.05546 179.3
[M+HCOO]- 443.05640 203.5
[M+CH3COO]- 457.07205 201.5
[M+Na-2H]- 419.03287 196.2
[M]+ 398.05765 195.8
[M]- 398.05875 195.8
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.