CID 54705329

Schembl4322349

Structural Information

Molecular Formula
C18H13ClFN3O3S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C18H13ClFN3O3S/c19-12-7-10(1-2-13(12)20)8-23-5-4-22-9-11(17-21-3-6-27-17)15(24)16(25)14(22)18(23)26/h1-3,6-7,9,25H,4-5,8H2
InChIKey
BCVYQCGSRVNUEX-UHFFFAOYSA-N
Compound name
2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-(1,3-thiazol-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

405.035 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.04228 190.3
[M+Na]+ 428.02422 202.7
[M-H]- 404.02772 195.7
[M+NH4]+ 423.06882 201.1
[M+K]+ 443.99816 194.3
[M+H-H2O]+ 388.03226 181.1
[M+HCOO]- 450.03320 197.3
[M+CH3COO]- 464.04885 199.9
[M+Na-2H]- 426.00967 188.0
[M]+ 405.03445 194.0
[M]- 405.03555 194.0
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