CID 54705396

Schembl4330969

Structural Information

Molecular Formula
C20H15N3O4S
SMILES
C1CN(C(=O)C2=C(C(=O)C(=CN21)C3=NC=CS3)O)CC4=CC5=CC=CC=C5O4
InChI
InChI=1S/C20H15N3O4S/c24-17-14(19-21-5-8-28-19)11-22-6-7-23(20(26)16(22)18(17)25)10-13-9-12-3-1-2-4-15(12)27-13/h1-5,8-9,11,25H,6-7,10H2
InChIKey
GQIJSPNKKCVBBM-UHFFFAOYSA-N
Compound name
2-(1-benzofuran-2-ylmethyl)-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

393.07834 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.08562 189.5
[M+Na]+ 416.06756 202.0
[M-H]- 392.07106 198.8
[M+NH4]+ 411.11216 201.4
[M+K]+ 432.04150 196.6
[M+H-H2O]+ 376.07560 182.3
[M+HCOO]- 438.07654 203.2
[M+CH3COO]- 452.09219 200.5
[M+Na-2H]- 414.05301 189.1
[M]+ 393.07779 195.6
[M]- 393.07889 195.6
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

No patent data available for this compound.