CID 54683387

Schembl4324675

Structural Information

Molecular Formula
C19H16ClN3O4S
SMILES
COC1=C(C=CC(=C1)Cl)CN2CCN3C=C(C(=O)C(=C3C2=O)O)C4=NC=CS4
InChI
InChI=1S/C19H16ClN3O4S/c1-27-14-8-12(20)3-2-11(14)9-23-6-5-22-10-13(18-21-4-7-28-18)16(24)17(25)15(22)19(23)26/h2-4,7-8,10,25H,5-6,9H2,1H3
InChIKey
FNRMRSJQOAMOMH-UHFFFAOYSA-N
Compound name
2-[(4-chloro-2-methoxyphenyl)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

417.055 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.06228 194.9
[M+Na]+ 440.04422 206.3
[M-H]- 416.04772 201.5
[M+NH4]+ 435.08882 205.1
[M+K]+ 456.01816 199.1
[M+H-H2O]+ 400.05226 186.4
[M+HCOO]- 462.05320 202.7
[M+CH3COO]- 476.06885 204.4
[M+Na-2H]- 438.02967 192.9
[M]+ 417.05445 201.1
[M]- 417.05555 201.1
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.