CID 54683658

Schembl4322933

Structural Information

Molecular Formula
C21H15ClN2O3S
SMILES
C1=CC=C(C=C1)SC2=CN3C=CN(C(=O)C3=C(C2=O)O)CC4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H15ClN2O3S/c22-15-6-4-5-14(11-15)12-24-10-9-23-13-17(28-16-7-2-1-3-8-16)19(25)20(26)18(23)21(24)27/h1-11,13,26H,12H2
InChIKey
SMKNFIIQSQWIEL-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-9-hydroxy-7-phenylsulfanylpyrido[1,2-a]pyrazine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

410.0492 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05648 192.7
[M+Na]+ 433.03842 204.7
[M-H]- 409.04192 200.3
[M+NH4]+ 428.08302 202.5
[M+K]+ 449.01236 195.8
[M+H-H2O]+ 393.04646 183.2
[M+HCOO]- 455.04740 202.8
[M+CH3COO]- 469.06305 202.6
[M+Na-2H]- 431.02387 195.2
[M]+ 410.04865 198.9
[M]- 410.04975 198.9
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

patents stripe