CID 54683546

Schembl4324094

Structural Information

Molecular Formula
C19H14ClFN4O3
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CN=C3)O)CC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C19H14ClFN4O3/c20-13-7-11(1-2-14(13)21)9-25-6-5-24-10-12(15-8-22-3-4-23-15)17(26)18(27)16(24)19(25)28/h1-4,7-8,10,27H,5-6,9H2
InChIKey
MXXWIKVNMSSRRU-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-pyrazin-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

400.07385 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08113 193.9
[M+Na]+ 423.06307 205.5
[M-H]- 399.06657 197.0
[M+NH4]+ 418.10767 200.4
[M+K]+ 439.03701 196.7
[M+H-H2O]+ 383.07111 180.9
[M+HCOO]- 445.07205 202.4
[M+CH3COO]- 459.08770 202.1
[M+Na-2H]- 421.04852 195.9
[M]+ 400.07330 194.6
[M]- 400.07440 194.6
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