CID 54683463

Schembl4320932

Structural Information

Molecular Formula
C21H15ClN2O4S
SMILES
C1=CC=C(C=C1)S(=O)C2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H15ClN2O4S/c22-15-6-4-5-14(11-15)12-24-10-9-23-13-17(19(25)20(26)18(23)21(24)27)29(28)16-7-2-1-3-8-16/h1-11,13,26H,12H2
InChIKey
GBUGDWFCGQGHSX-UHFFFAOYSA-N
Compound name
7-(benzenesulfinyl)-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

426.0441 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05138 194.4
[M+Na]+ 449.03332 205.9
[M-H]- 425.03682 202.1
[M+NH4]+ 444.07792 203.2
[M+K]+ 465.00726 197.8
[M+H-H2O]+ 409.04136 185.0
[M+HCOO]- 471.04230 203.8
[M+CH3COO]- 485.05795 204.0
[M+Na-2H]- 447.01877 196.2
[M]+ 426.04355 200.9
[M]- 426.04465 200.9
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.