CID 54705315

Schembl4330648

Structural Information

Molecular Formula
C21H15ClN2O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H15ClN2O5S/c22-15-6-4-5-14(11-15)12-24-10-9-23-13-17(19(25)20(26)18(23)21(24)27)30(28,29)16-7-2-1-3-8-16/h1-11,13,26H,12H2
InChIKey
QPKKYTWIIXWZGB-UHFFFAOYSA-N
Compound name
7-(benzenesulfonyl)-2-[(3-chlorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

442.03903 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04631 200.1
[M+Na]+ 465.02825 212.0
[M-H]- 441.03175 208.0
[M+NH4]+ 460.07285 208.2
[M+K]+ 481.00219 204.3
[M+H-H2O]+ 425.03629 190.7
[M+HCOO]- 487.03723 209.2
[M+CH3COO]- 501.05288 209.6
[M+Na-2H]- 463.01370 204.0
[M]+ 442.03848 207.2
[M]- 442.03958 207.2
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.